(3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide

C31H29N3O3S3 — CID 156749760

About (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide

(3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide (PubChem CID 156749760) has the molecular formula C31H29N3O3S3 and a molecular weight of 587.79 g/mol. Its IUPAC name is (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide.

Molecular Properties

• Compound Name: (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide
• PubChem CID: 156749760
• Molecular Formula: C31H29N3O3S3
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.14
• IUPAC Name: (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide
• SMILES: C=C(C)/C(=C(/C)N(C)Cc1ccccc1)S(=O)(=O)Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12
• InChI: InChI=1S/C31H29N3O3S3/c1-20(2)30(21(3)34(4)19-22-12-6-5-7-13-22)40(36,37)33-26-18-28(29(35)24-15-9-8-14-23(24)26)39-31-32-25-16-10-11-17-27(25)38-31/h5-18,33,35H,1,19H2,2-4H3/b30-21+
• InChIKey: RTXRPTFECHMIIW-MWAVMZGNSA-N
• XLogP: 7.99
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide?

The IUPAC name of (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide (CID 156749760) is (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide.

What is the SMILES notation for (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide?

The canonical SMILES for (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide is C=C(C)/C(=C(/C)N(C)Cc1ccccc1)S(=O)(=O)Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12.

What is the InChIKey of (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide?

The InChIKey is RTXRPTFECHMIIW-MWAVMZGNSA-N. The full InChI is InChI=1S/C31H29N3O3S3/c1-20(2)30(21(3)34(4)19-22-12-6-5-7-13-22)40(36,37)33-26-18-28(29(35)24-15-9-8-14-23(24)26)39-31-32-25-16-10-11-17-27(25)38-31/h5-18,33,35H,1,19H2,2-4H3/b30-21+.

What are the key properties of (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide?

(3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide has a molecular weight of 587.79 g/mol, XLogP of 7.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-4-[benzyl(methyl)amino]-2-methylpenta-1,3-diene-3-sulfonamide is sourced from PubChem (CID 156749760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).