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

C16H15ClN2O3S — CID 71536446

IUPAC2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C16H15ClN2O3S/c17-11-5-3-4-10(8-11)15(22)18-16-19(9-14(20)21)12-6-1-2-7-13(12)23-16/h3-5,8H,1-2,6-7,9H2,(H,20,21)/b18-16-
InChIKeyBSHCSLUAVROSEC-VLGSPTGOSA-N
MW350.83 g/mol
LogP2.91
Rot. Bonds3

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

2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid (PubChem CID 71536446) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
PubChem CID71536446
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid
SMILESO=C(O)Cn1c2c(s/c1=N\C(=O)c1cccc(Cl)c1)CCCC2
InChIInChI=1S/C16H15ClN2O3S/c17-11-5-3-4-10(8-11)15(22)18-16-19(9-14(20)21)12-6-1-2-7-13(12)23-16/h3-5,8H,1-2,6-7,9H2,(H,20,21)/b18-16-
InChIKeyBSHCSLUAVROSEC-VLGSPTGOSA-N
XLogP2.91
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.91
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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Related Compounds

N-(5-tert-butyl-3-(cyclopropylmethyl)-4-methylthiazol-2(3H)-ylidene)-3-chlorobenzamide
CID 44443138
2-(2-(3-(trifluoromethyl)benzoylimino)-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)acetic acid
CID 71536186
3-chloro-N-[3,5-diethyl-4-(4-fluorophenyl)-1,3-thiazol-2-ylidene]benzamide
CID 125573962
3-chloro-N-[3-ethyl-4-(4-fluorophenyl)-5-propyl-1,3-thiazol-2-ylidene]benzamide
CID 125574071
2-[2-(4-Chlorobenzoyl)imino-1,3-thiazolidin-3-yl]acetic acid
CID 10637848
2-[2-(4-Chlorobenzoyl)imino-5-methoxy-1,3-thiazol-3-yl]acetic acid
CID 10639873
2-[2-(3-Chlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetic acid
CID 45949873
2-[2-(3-Chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]propanoic acid
CID 71536189
2-[2-(3-Chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]butanoic acid
CID 71536447
2-[2-(3-chlorobenzoyl)imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl]acetic acid
CID 71537014
2-(2-(3-chlorobenzoylimino)-5,6,7,8-tetrahydro-2H-cyclohepta[d]thiazol-3(4H)-yl)propionic acid
CID 71537301
2-(2-(3-chlorobenzoylimino)-5,6,7,8-tetrahydro-2H-cyclohepta[d]thiazol-3(4H)-yl)butanoic acid
CID 71537303

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid (CID 71536446) is 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid is O=C(O)Cn1c2c(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]acetic acid?
The InChIKey is BSHCSLUAVROSEC-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c17-11-5-3-4-10(8-11)15(22)18-16-19(9-14(20)21)12-6-1-2-7-13(12)23-16/h3-5,8H,1-2,6-7,9H2,(H,20,21)/b18-16-.
What are the key properties of 2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid?
2-[2-(3-chlorobenzoyl)imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]acetic acid has a molecular weight of 350.83 g/mol, XLogP of 2.91, 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]acetic acid is sourced from PubChem (CID 71536446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).