4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C26H21N3O6S2 — CID 22784972

About 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22784972) has the molecular formula C26H21N3O6S2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 22784972
• Molecular Formula: C26H21N3O6S2
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.09
• IUPAC Name: 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
• SMILES: Cc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)sc2c1
• InChI: InChI=1S/C26H21N3O6S2/c1-13-3-10-20-21(11-13)37-26(28-20)29-22(30)14(2)36-17-7-5-16(6-8-17)27-23(31)18-9-4-15(24(32)33)12-19(18)25(34)35/h3-12,14H,1-2H3,(H,27,31)(H,32,33)(H,34,35)(H,28,29,30)
• InChIKey: PRLDNGKKXCVKFB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 145.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22784972) is 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is Cc1ccc2nc(NC(=O)C(C)Sc3ccc(NC(=O)c4ccc(C(=O)O)cc4C(=O)O)cc3)sc2c1.

What is the InChIKey of 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

The InChIKey is PRLDNGKKXCVKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6S2/c1-13-3-10-20-21(11-13)37-26(28-20)29-22(30)14(2)36-17-7-5-16(6-8-17)27-23(31)18-9-4-15(24(32)33)12-19(18)25(34)35/h3-12,14H,1-2H3,(H,27,31)(H,32,33)(H,34,35)(H,28,29,30).

What are the key properties of 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?

4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22784972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).