cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid

C15H16N2O3S2 — CID 120677438

IUPACcis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1nc2ccccc2s1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C15H16N2O3S2/c18-13(16-10-6-5-9(7-10)14(19)20)8-21-15-17-11-3-1-2-4-12(11)22-15/h1-4,9-10H,5-8H2,(H,16,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyXSVGJIJQVREPPO-ZJUUUORDSA-N
MW336.44 g/mol
LogP2.76
Rot. Bonds5

About cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677438) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677438
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namecis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(CSc1nc2ccccc2s1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C15H16N2O3S2/c18-13(16-10-6-5-9(7-10)14(19)20)8-21-15-17-11-3-1-2-4-12(11)22-15/h1-4,9-10H,5-8H2,(H,16,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyXSVGJIJQVREPPO-ZJUUUORDSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-hydroxycyclohexyl)acetamide
CID 43388703
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104956958
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 114630967
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2490325
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 5104601
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 46525194
2-[2-[[2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 23822602
2-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclopentyloxyacetamide
CID 83202439
4-[3-(1,3-benzothiazol-2-yl)propanoylamino]cyclohexane-1-carboxylic acid
CID 163306556
2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid (CID 120677438) is cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid is O=C(CSc1nc2ccccc2s1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is XSVGJIJQVREPPO-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c18-13(16-10-6-5-9(7-10)14(19)20)8-21-15-17-11-3-1-2-4-12(11)22-15/h1-4,9-10H,5-8H2,(H,16,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 336.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).