4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H19IN2O6S — CID 22785867

IUPAC4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H19IN2O6S/c1-13(21(28)26-16-5-3-15(25)4-6-16)34-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23(30)31)12-20(19)24(32)33/h2-13H,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyLEXXZXDFSAOSOT-UHFFFAOYSA-N
MW590.40 g/mol
LogP5.06
Rot. Bonds8

About 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22785867) has the molecular formula C24H19IN2O6S and a molecular weight of 590.40 g/mol. Its IUPAC name is 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID22785867
Molecular FormulaC24H19IN2O6S
Molecular Weight590.40 g/mol
Exact Mass590.00
IUPAC Name4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C24H19IN2O6S/c1-13(21(28)26-16-5-3-15(25)4-6-16)34-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23(30)31)12-20(19)24(32)33/h2-13H,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)
InChIKeyLEXXZXDFSAOSOT-UHFFFAOYSA-N
XLogP5.06
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.40
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785845
4-[[4-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785836
4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784980
2,4-dichloro-N-[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 21170590
4-[[4-[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 19713187
4-[[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896668
4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784972
N-(4-iodophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2943102
4-[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 22780080
4-[[4-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22784579
2-[[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785193
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22785867) is 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CC(Sc1ccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)cc1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is LEXXZXDFSAOSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19IN2O6S/c1-13(21(28)26-16-5-3-15(25)4-6-16)34-18-9-7-17(8-10-18)27-22(29)19-11-2-14(23(30)31)12-20(19)24(32)33/h2-13H,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33).
What are the key properties of 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 590.40 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22785867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).