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

C18H12ClF3N2O3S — CID 89461513

IUPAC2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(F)c(F)c(F)cc21
InChIInChI=1S/C18H12ClF3N2O3S/c1-2-11(17(26)27)24-12-7-10(20)13(21)14(22)15(12)28-18(24)23-16(25)8-3-5-9(19)6-4-8/h3-7,11H,2H2,1H3,(H,26,27)/b23-18-
InChIKeyVCXNEARUXHADHN-NKFKGCMQSA-N
MW428.82 g/mol
LogP4.55
Rot. Bonds4

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

2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461513) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid
PubChem CID89461513
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC Name2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid
SMILESCCC(C(=O)O)n1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(F)c(F)c(F)cc21
InChIInChI=1S/C18H12ClF3N2O3S/c1-2-11(17(26)27)24-12-7-10(20)13(21)14(22)15(12)28-18(24)23-16(25)8-3-5-9(19)6-4-8/h3-7,11H,2H2,1H3,(H,26,27)/b23-18-
InChIKeyVCXNEARUXHADHN-NKFKGCMQSA-N
XLogP4.55
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[5,6,7-trifluoro-2-(3-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461642
2-[2-(3,5-dichlorobenzoyl)imino-7-fluoro-1,3-benzothiazol-3-yl]butanoic acid
CID 89461624
2-[7-fluoro-2-(4-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461517
2-[7-chloro-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461681
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-[5,6-difluoro-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461423
2-[5,6-difluoro-2-[3-methyl-5-(trifluoromethoxy)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461839
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-[2-(2,6-difluorobenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461534
2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461699

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid?
The IUPAC name of 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid (CID 89461513) is 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid?
The canonical SMILES for 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2ccc(Cl)cc2)sc2c(F)c(F)c(F)cc21.
What is the InChIKey of 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid?
The InChIKey is VCXNEARUXHADHN-NKFKGCMQSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c1-2-11(17(26)27)24-12-7-10(20)13(21)14(22)15(12)28-18(24)23-16(25)8-3-5-9(19)6-4-8/h3-7,11H,2H2,1H3,(H,26,27)/b23-18-.
What are the key properties of 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid?
2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 428.82 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobenzoyl)imino-5,6,7-trifluoro-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).