5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide

C23H20N4O2S2 — CID 170009333

About 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide

5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide (PubChem CID 170009333) has the molecular formula C23H20N4O2S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide
• PubChem CID: 170009333
• Molecular Formula: C23H20N4O2S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.10
• IUPAC Name: 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide
• SMILES: CS/C=C\C=C\CNC(=O)c1c[nH]c2ccc(-c3ccc4nc(NC=O)sc4c3)cc12
• InChI: InChI=1S/C23H20N4O2S2/c1-30-10-4-2-3-9-24-22(29)18-13-25-19-7-5-15(11-17(18)19)16-6-8-20-21(12-16)31-23(27-20)26-14-28/h2-8,10-14,25H,9H2,1H3,(H,24,29)(H,26,27,28)/b3-2+,10-4-
• InChIKey: YKTGAGUOKJLGNV-VAIMCSMNSA-N
• XLogP: 5.18
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide?

The IUPAC name of 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide (CID 170009333) is 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide.

What is the SMILES notation for 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide?

The canonical SMILES for 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide is CS/C=C\C=C\CNC(=O)c1c[nH]c2ccc(-c3ccc4nc(NC=O)sc4c3)cc12.

What is the InChIKey of 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide?

The InChIKey is YKTGAGUOKJLGNV-VAIMCSMNSA-N. The full InChI is InChI=1S/C23H20N4O2S2/c1-30-10-4-2-3-9-24-22(29)18-13-25-19-7-5-15(11-17(18)19)16-6-8-20-21(12-16)31-23(27-20)26-14-28/h2-8,10-14,25H,9H2,1H3,(H,24,29)(H,26,27,28)/b3-2+,10-4-.

What are the key properties of 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide?

5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-formamido-1,3-benzothiazol-6-yl)-N-[(2E,4Z)-5-methylsulfanylpenta-2,4-dienyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 170009333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).