8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C27H19N3O4S2 — CID 22785166

About 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22785166) has the molecular formula C27H19N3O4S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22785166
• Molecular Formula: C27H19N3O4S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.08
• IUPAC Name: 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C27H19N3O4S2/c31-23(30-27-29-21-9-1-2-10-22(21)36-27)15-35-18-13-11-17(12-14-18)28-25(32)19-7-3-5-16-6-4-8-20(24(16)19)26(33)34/h1-14H,15H2,(H,28,32)(H,33,34)(H,29,30,31)
• InChIKey: WMLYHJFFUPMSFS-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22785166) is 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1nc2ccccc2s1.

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

The InChIKey is WMLYHJFFUPMSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S2/c31-23(30-27-29-21-9-1-2-10-22(21)36-27)15-35-18-13-11-17(12-14-18)28-25(32)19-7-3-5-16-6-4-8-20(24(16)19)26(33)34/h1-14H,15H2,(H,28,32)(H,33,34)(H,29,30,31).

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

8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 513.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22785166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).