4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid

4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid

CAS: 1142202-80-9

Formula: C13H13N3O3S

SMILES: OC(=O)CCCC1=NN=C(S1)C(=O)NC1=CC=CC=C1

IUPAC: 4-[5-(phenylcarbamoyl)-1,3,4-thiadiazol-2-yl]butanoic acid

InChI: InChI=1S/C13H13N3O3S/c17-11(18)8-4-7-10-15-16-13(20-10)12(19)14-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,19)(H,17,18)

Composition: C (53.60%), H (4.50%), N (14.42%), O (16.48%), S (11.00%)

Molar Mass: 291.33

Atom Count: 33

Heavy Atom Count: 20

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	291.067762465
Formal Charge	0
FSP3	0.23
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	2
InChIKey	XCTGVXVKTZPJIM-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	76.33
Topological Polar Surface Area	92.18
Polarizability	27.86
Ring Count	2
Rotatable Bond Count	6

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