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

C17H17ClN2O3S — CID 71536189

IUPAC2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C17H17ClN2O3S/c1-10(16(22)23)20-13-7-2-3-8-14(13)24-17(20)19-15(21)11-5-4-6-12(18)9-11/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,23)/b19-17-
InChIKeyOXGVJUXXLFMMFE-ZPHPHTNESA-N
MW364.85 g/mol
LogP3.47
Rot. Bonds3

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

2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid (PubChem CID 71536189) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
PubChem CID71536189
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
SMILESCC(C(=O)O)n1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C17H17ClN2O3S/c1-10(16(22)23)20-13-7-2-3-8-14(13)24-17(20)19-15(21)11-5-4-6-12(18)9-11/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,23)/b19-17-
InChIKeyOXGVJUXXLFMMFE-ZPHPHTNESA-N
XLogP3.47
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.47
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]propanoic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid (CID 71536189) is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid is CC(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]propanoic acid?
The InChIKey is OXGVJUXXLFMMFE-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10(16(22)23)20-13-7-2-3-8-14(13)24-17(20)19-15(21)11-5-4-6-12(18)9-11/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,23)/b19-17-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid?
2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid has a molecular weight of 364.85 g/mol, XLogP of 3.47, 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-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid is sourced from PubChem (CID 71536189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).