2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid

C18H19ClN2O3S — CID 71536447

IUPAC2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-2-13(17(23)24)21-14-8-3-4-9-15(14)25-18(21)20-16(22)11-6-5-7-12(19)10-11/h5-7,10,13H,2-4,8-9H2,1H3,(H,23,24)/b20-18-
InChIKeyZOTYAOJJNUKDBO-ZZEZOPTASA-N
MW378.88 g/mol
LogP3.86
Rot. Bonds4

About 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 71536447) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID71536447
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-2-13(17(23)24)21-14-8-3-4-9-15(14)25-18(21)20-16(22)11-6-5-7-12(19)10-11/h5-7,10,13H,2-4,8-9H2,1H3,(H,23,24)/b20-18-
InChIKeyZOTYAOJJNUKDBO-ZZEZOPTASA-N
XLogP3.86
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid (CID 71536447) is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2.
What is the InChIKey of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is ZOTYAOJJNUKDBO-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-2-13(17(23)24)21-14-8-3-4-9-15(14)25-18(21)20-16(22)11-6-5-7-12(19)10-11/h5-7,10,13H,2-4,8-9H2,1H3,(H,23,24)/b20-18-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 378.88 g/mol, XLogP of 3.86, 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-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 71536447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).