2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C21H24N4O3S3 — CID 25014429

IUPAC2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc3ncsc3c2)s1)C(=O)O
InChIInChI=1S/C21H24N4O3S3/c1-21(2,18(26)27)31-17-10-22-19(30-17)24-20(28)25(11-13-5-3-4-6-13)14-7-8-15-16(9-14)29-12-23-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27)(H,22,24,28)
InChIKeyGFKIUWQSYHCUCV-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.94
Rot. Bonds7

About 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25014429) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25014429
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC Name2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc3ncsc3c2)s1)C(=O)O
InChIInChI=1S/C21H24N4O3S3/c1-21(2,18(26)27)31-17-10-22-19(30-17)24-20(28)25(11-13-5-3-4-6-13)14-7-8-15-16(9-14)29-12-23-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27)(H,22,24,28)
InChIKeyGFKIUWQSYHCUCV-UHFFFAOYSA-N
XLogP5.94
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[cyclopentylmethyl-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25012090
CID 87420192
CID 87420192
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 25013051
2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 25013870
3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149939
3-[[2-[[(2-chlorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145097
3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150353
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
3-[[2-[[[4-chloro-2-(trifluoromethyl)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145096
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145137
ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 86629914
3-[[2-[[cyclopentylmethyl-(3,4-dichloro-2-fluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145156

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25014429) is 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1cnc(NC(=O)N(CC2CCCC2)c2ccc3ncsc3c2)s1)C(=O)O.
What is the InChIKey of 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is GFKIUWQSYHCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-21(2,18(26)27)31-17-10-22-19(30-17)24-20(28)25(11-13-5-3-4-6-13)14-7-8-15-16(9-14)29-12-23-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,26,27)(H,22,24,28).
What are the key properties of 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 476.65 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25014429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).