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

C28H21N3O5S2 — CID 22785163

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

8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22785163) has the molecular formula C28H21N3O5S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22785163
• Molecular Formula: C28H21N3O5S2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.09
• IUPAC Name: 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)sc2c1
• InChI: InChI=1S/C28H21N3O5S2/c1-36-18-10-13-22-23(14-18)38-28(30-22)31-24(32)15-37-19-11-8-17(9-12-19)29-26(33)20-6-2-4-16-5-3-7-21(25(16)20)27(34)35/h2-14H,15H2,1H3,(H,29,33)(H,34,35)(H,30,31,32)
• InChIKey: DRYZOEXVNHOIAF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22785163) is 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)c4cccc5cccc(C(=O)O)c45)cc3)sc2c1.

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

The InChIKey is DRYZOEXVNHOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S2/c1-36-18-10-13-22-23(14-18)38-28(30-22)31-24(32)15-37-19-11-8-17(9-12-19)29-26(33)20-6-2-4-16-5-3-7-21(25(16)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-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 543.63 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22785163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).