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ethyl 2-[(tert-butoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

ethyl 2-[(tert-butoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

CAS: 1820647-12-8

Formula: C15H22N2O4S

SMILES: CCOC(=O)C1CCC2=C(C1)SC(NC(=O)OC(C)(C)C)=N2

IUPAC: ethyl 2-{[(tert-butoxy)carbonyl]amino}-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

InChI: InChI=1/C15H22N2O4S/c1-5-20-12(18)9-6-7-10-11(8-9)22-13(16-10)17-14(19)21-15(2,3)4/h9H,5-8H2,1-4H3,(H,16,17,19)

Composition: C (55.20%), H (6.79%), N (8.58%), O (19.61%), S (9.82%)

Molar Mass: 326.41

Atom Count: 44

Heavy Atom Count: 22

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 326.13002837
Formal Charge 0
FSP3 0.67
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey GVLNPESDGWKYEA-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 83.79
Topological Polar Surface Area 77.52
Polarizability 32.24
Ring Count 2
Rotatable Bond Count 6

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