2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid

C24H18F2N2O7S — CID 156789338

IUPAC2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid
SMILESC=S(C)(=O)NC(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H18F2N2O7S/c1-36(2,35)28-21(29)14-4-6-15(17(9-14)24(33)34)22(30)27-20-11-13(3-7-16(20)23(31)32)12-5-8-18(25)19(26)10-12/h3-11H,1H2,2H3,(H,27,30)(H,31,32)(H,33,34)(H,28,29,35)
InChIKeyCMESWTCAGFDUCP-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.27
Rot. Bonds7

About 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid

2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid (PubChem CID 156789338) has the molecular formula C24H18F2N2O7S and a molecular weight of 516.48 g/mol. Its IUPAC name is 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid
PubChem CID156789338
Molecular FormulaC24H18F2N2O7S
Molecular Weight516.48 g/mol
Exact Mass516.08
IUPAC Name2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid
SMILESC=S(C)(=O)NC(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H18F2N2O7S/c1-36(2,35)28-21(29)14-4-6-15(17(9-14)24(33)34)22(30)27-20-11-13(3-7-16(20)23(31)32)12-5-8-18(25)19(26)10-12/h3-11H,1H2,2H3,(H,27,30)(H,31,32)(H,33,34)(H,28,29,35)
InChIKeyCMESWTCAGFDUCP-UHFFFAOYSA-N
XLogP3.27
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-4-(3,4-difluorophenyl)benzoic acid
CID 67342195
2-[(2-carboxybenzoyl)amino]-4-phenylbenzoic acid
CID 167346908
2-benzamido-4-(3-chloro-4-fluorophenyl)benzoic acid
CID 67341971
2-[(2,4-difluorobenzoyl)amino]-4-phenylbenzoic acid
CID 67343264
4-(3,4-difluorophenyl)-2-hydroxybenzoic acid
CID 53225879
4-chloro-2-[(2-fluoro-5-methylbenzoyl)amino]benzoic acid
CID 62516513
2-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209935
2-[(4-chloro-2-hydroxybenzoyl)amino]-4-phenylbenzoic acid
CID 46853577
4-chloro-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727969
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-[(3,4-difluorobenzoyl)amino]-2-fluorobenzoic acid
CID 103791546
3-[(2,5-difluoro-4-methylbenzoyl)amino]-4-fluorobenzoic acid
CID 75472219

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid?
The IUPAC name of 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid (CID 156789338) is 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid.
What is the SMILES notation for 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid?
The canonical SMILES for 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid is C=S(C)(=O)NC(=O)c1ccc(C(=O)Nc2cc(-c3ccc(F)c(F)c3)ccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid?
The InChIKey is CMESWTCAGFDUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O7S/c1-36(2,35)28-21(29)14-4-6-15(17(9-14)24(33)34)22(30)27-20-11-13(3-7-16(20)23(31)32)12-5-8-18(25)19(26)10-12/h3-11H,1H2,2H3,(H,27,30)(H,31,32)(H,33,34)(H,28,29,35).
What are the key properties of 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid?
2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid has a molecular weight of 516.48 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxy-4-[(methyl-methylidene-oxo-λ6-sulfanyl)carbamoyl]benzoyl]amino]-4-(3,4-difluorophenyl)benzoic acid is sourced from PubChem (CID 156789338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).