2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

C19H17ClN2O3S — CID 89461681

IUPAC2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O3S/c1-3-14(18(24)25)22-15-6-4-5-13(20)16(15)26-19(22)21-17(23)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3,(H,24,25)/b21-19-
InChIKeyMZHNPDQVKILQEH-VZCXRCSSSA-N
MW388.88 g/mol
LogP4.44
Rot. Bonds4

About 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid

2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461681) has the molecular formula C19H17ClN2O3S and a molecular weight of 388.88 g/mol. Its IUPAC name is 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461681
Molecular FormulaC19H17ClN2O3S
Molecular Weight388.88 g/mol
Exact Mass388.06
IUPAC Name2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2c(Cl)cccc21
InChIInChI=1S/C19H17ClN2O3S/c1-3-14(18(24)25)22-15-6-4-5-13(20)16(15)26-19(22)21-17(23)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3,(H,24,25)/b21-19-
InChIKeyMZHNPDQVKILQEH-VZCXRCSSSA-N
XLogP4.44
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461517
2-[2-(3,5-dichlorobenzoyl)imino-7-fluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461624
2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461513
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
2-[2-(4-aminobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461889
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
2-[2-(4-methylbenzoyl)imino-6-phenylmethoxy-1,3-benzothiazol-3-yl]butanoic acid
CID 89461519
2-[2-(3-chlorobenzoyl)imino-5,6-dimethyl-1,3-benzothiazol-3-yl]butanoic acid
CID 89461943
2-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461845
2-[5,6,7-trifluoro-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461642

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461681) is 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(C)cc2)sc2c(Cl)cccc21.
What is the InChIKey of 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is MZHNPDQVKILQEH-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17ClN2O3S/c1-3-14(18(24)25)22-15-6-4-5-13(20)16(15)26-19(22)21-17(23)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3,(H,24,25)/b21-19-.
What are the key properties of 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid?
2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 388.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).