2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C19H18N2O4S — CID 89461845

IUPAC2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C19H18N2O4S/c1-3-14(18(23)24)21-15-6-4-5-7-16(15)26-19(21)20-17(22)12-8-10-13(25-2)11-9-12/h4-11,14H,3H2,1-2H3,(H,23,24)/b20-19-
InChIKeyCJHRDXZQWLTSDH-VXPUYCOJSA-N
MW370.43 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461845) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461845
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21
InChIInChI=1S/C19H18N2O4S/c1-3-14(18(23)24)21-15-6-4-5-7-16(15)26-19(21)20-17(22)12-8-10-13(25-2)11-9-12/h4-11,14H,3H2,1-2H3,(H,23,24)/b20-19-
InChIKeyCJHRDXZQWLTSDH-VXPUYCOJSA-N
XLogP3.49
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[2-(1H-indole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoic acid
CID 71542677
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
2-[2-(3,5-dimethoxybenzoyl)imino-6-ethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 131741782
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
2-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
2-[2-[2-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461511
2-[2-(1-methylindole-3-carbonyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71543046
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
methyl 2-[2-(1,3-benzodioxole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 142713276

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461845) is 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(OC)cc2)sc2ccccc21.
What is the InChIKey of 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is CJHRDXZQWLTSDH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-14(18(23)24)21-15-6-4-5-7-16(15)26-19(21)20-17(22)12-8-10-13(25-2)11-9-12/h4-11,14H,3H2,1-2H3,(H,23,24)/b20-19-.
What are the key properties of 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 370.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).