2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid

C19H21ClN2O3S — CID 71537303

IUPAC2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C19H21ClN2O3S/c1-2-14(18(24)25)22-15-9-4-3-5-10-16(15)26-19(22)21-17(23)12-7-6-8-13(20)11-12/h6-8,11,14H,2-5,9-10H2,1H3,(H,24,25)/b21-19-
InChIKeySPNMTDQUQRZHFH-VZCXRCSSSA-N
MW392.91 g/mol
LogP4.25
Rot. Bonds4

About 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid

2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid (PubChem CID 71537303) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid
PubChem CID71537303
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C19H21ClN2O3S/c1-2-14(18(24)25)22-15-9-4-3-5-10-16(15)26-19(22)21-17(23)12-7-6-8-13(20)11-12/h6-8,11,14H,2-5,9-10H2,1H3,(H,24,25)/b21-19-
InChIKeySPNMTDQUQRZHFH-VZCXRCSSSA-N
XLogP4.25
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic 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 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid (CID 71537303) is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid is CCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid?
The InChIKey is SPNMTDQUQRZHFH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-2-14(18(24)25)22-15-9-4-3-5-10-16(15)26-19(22)21-17(23)12-7-6-8-13(20)11-12/h6-8,11,14H,2-5,9-10H2,1H3,(H,24,25)/b21-19-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid?
2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid has a molecular weight of 392.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]butanoic acid is sourced from PubChem (CID 71537303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).