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

C18H19ClN2O3S — CID 71537301

IUPAC2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-11(17(23)24)21-14-8-3-2-4-9-15(14)25-18(21)20-16(22)12-6-5-7-13(19)10-12/h5-7,10-11H,2-4,8-9H2,1H3,(H,23,24)/b20-18-
InChIKeyWDTJDDMFSJIASK-ZZEZOPTASA-N
MW378.88 g/mol
LogP3.86
Rot. Bonds3

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

2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid (PubChem CID 71537301) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid
PubChem CID71537301
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-11(17(23)24)21-14-8-3-2-4-9-15(14)25-18(21)20-16(22)12-6-5-7-13(19)10-12/h5-7,10-11H,2-4,8-9H2,1H3,(H,23,24)/b20-18-
InChIKeyWDTJDDMFSJIASK-ZZEZOPTASA-N
XLogP3.86
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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]propanoic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid (CID 71537301) is 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic 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]propanoic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid is CC(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]propanoic acid?
The InChIKey is WDTJDDMFSJIASK-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-11(17(23)24)21-14-8-3-2-4-9-15(14)25-18(21)20-16(22)12-6-5-7-13(19)10-12/h5-7,10-11H,2-4,8-9H2,1H3,(H,23,24)/b20-18-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid?
2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]propanoic acid has a molecular weight of 378.88 g/mol, XLogP of 3.86, 3 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]propanoic acid is sourced from PubChem (CID 71537301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).