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

C22H19N3O6S2 — CID 22784980

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

4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22784980) has the molecular formula C22H19N3O6S2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 22784980
• Molecular Formula: C22H19N3O6S2
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.07
• IUPAC Name: 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1csc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)n1
• InChI: InChI=1S/C22H19N3O6S2/c1-11-10-32-22(23-11)25-18(26)12(2)33-15-6-4-14(5-7-15)24-19(27)16-8-3-13(20(28)29)9-17(16)21(30)31/h3-10,12H,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,23,25,26)
• InChIKey: ZVFRODONIFMFPU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 145.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22784980) is 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1csc(NC(=O)C(C)Sc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)n1.

What is the InChIKey of 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is ZVFRODONIFMFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6S2/c1-11-10-32-22(23-11)25-18(26)12(2)33-15-6-4-14(5-7-15)24-19(27)16-8-3-13(20(28)29)9-17(16)21(30)31/h3-10,12H,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,23,25,26).

What are the key properties of 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22784980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).