(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid

C15H16ClNO4S — CID 53316451

IUPAC(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid
SMILESO=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CCC1S
InChIInChI=1S/C15H16ClNO4S/c16-11-4-2-1-3-10(11)14(15(20)21)17-6-5-12(22)9(8-17)7-13(18)19/h1-4,7,12,14,22H,5-6,8H2,(H,18,19)(H,20,21)/b9-7+/t12?,14-/m0/s1
InChIKeyGZZDPOCSWMTUJU-ODAXIEOESA-N
MW341.82 g/mol
LogP2.48
Rot. Bonds4

About (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid

(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid (PubChem CID 53316451) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid
PubChem CID53316451
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid
SMILESO=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CCC1S
InChIInChI=1S/C15H16ClNO4S/c16-11-4-2-1-3-10(11)14(15(20)21)17-6-5-12(22)9(8-17)7-13(18)19/h1-4,7,12,14,22H,5-6,8H2,(H,18,19)(H,20,21)/b9-7+/t12?,14-/m0/s1
InChIKeyGZZDPOCSWMTUJU-ODAXIEOESA-N
XLogP2.48
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid (CID 53316451) is (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid is O=C(O)/C=C1\CN([C@H](C(=O)O)c2ccccc2Cl)CCC1S.
What is the InChIKey of (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid?
The InChIKey is GZZDPOCSWMTUJU-ODAXIEOESA-N. The full InChI is InChI=1S/C15H16ClNO4S/c16-11-4-2-1-3-10(11)14(15(20)21)17-6-5-12(22)9(8-17)7-13(18)19/h1-4,7,12,14,22H,5-6,8H2,(H,18,19)(H,20,21)/b9-7+/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid?
(2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid has a molecular weight of 341.82 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3E)-3-(carboxymethylidene)-4-sulfanylpiperidin-1-yl]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 53316451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).