8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H21N3O4S2 — CID 22785162

About 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22785162) has the molecular formula C28H21N3O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22785162
• Molecular Formula: C28H21N3O4S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.10
• IUPAC Name: 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: Cc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)sc2c1
• InChI: InChI=1S/C28H21N3O4S2/c1-16-8-13-22-23(14-16)37-28(30-22)31-24(32)15-36-19-11-9-18(10-12-19)29-26(33)20-6-2-4-17-5-3-7-21(25(17)20)27(34)35/h2-14H,15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
• InChIKey: UNELRDRSDBIZNL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22785162) is 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is Cc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)sc2c1.

What is the InChIKey of 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is UNELRDRSDBIZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4S2/c1-16-8-13-22-23(14-16)37-28(30-22)31-24(32)15-36-19-11-9-18(10-12-19)29-26(33)20-6-2-4-17-5-3-7-21(25(17)20)27(34)35/h2-14H,15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32).

What are the key properties of 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 527.63 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22785162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).