3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid

C23H19ClN2O6S2 — CID 54311814

IUPAC3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(CSC(Cl)=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1)OCc1ccccc1
InChIInChI=1S/C23H19ClN2O6S2/c24-20(33-14-18(27)31-11-15-7-3-1-4-8-15)19(21(28)29)17-13-34-22(25-17)26-23(30)32-12-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,28,29)(H,25,26,30)
InChIKeySLKVMAMTUNYOKR-UHFFFAOYSA-N
MW519.00 g/mol
LogP5.36
Rot. Bonds10

About 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid

3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 54311814) has the molecular formula C23H19ClN2O6S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID54311814
Molecular FormulaC23H19ClN2O6S2
Molecular Weight519.00 g/mol
Exact Mass518.04
IUPAC Name3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(CSC(Cl)=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1)OCc1ccccc1
InChIInChI=1S/C23H19ClN2O6S2/c24-20(33-14-18(27)31-11-15-7-3-1-4-8-15)19(21(28)29)17-13-34-22(25-17)26-23(30)32-12-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,28,29)(H,25,26,30)
InChIKeySLKVMAMTUNYOKR-UHFFFAOYSA-N
XLogP5.36
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic 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 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid (CID 54311814) is 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(CSC(Cl)=C(C(=O)O)c1csc(NC(=O)OCc2ccccc2)n1)OCc1ccccc1.
What is the InChIKey of 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is SLKVMAMTUNYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O6S2/c24-20(33-14-18(27)31-11-15-7-3-1-4-8-15)19(21(28)29)17-13-34-22(25-17)26-23(30)32-12-16-9-5-2-6-10-16/h1-10,13H,11-12,14H2,(H,28,29)(H,25,26,30).
What are the key properties of 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid?
3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 519.00 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-oxo-2-phenylmethoxyethyl)sulfanyl-2-[2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 54311814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).