methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C29H28N4O3S — CID 91028897

About methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91028897) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91028897
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCN(CC)Cc1ccc(/N=C(\c2ccc3ncsc3c2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1
• InChI: InChI=1S/C29H28N4O3S/c1-4-33(5-2)16-18-6-10-21(11-7-18)31-27(19-9-13-23-25(15-19)37-17-30-23)26-22-12-8-20(29(35)36-3)14-24(22)32-28(26)34/h6-15,17,26H,4-5,16H2,1-3H3,(H,32,34)/b31-27+
• InChIKey: DJDISIPXWKRIEC-TVKQRKNISA-N
• XLogP: 5.78
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91028897) is methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCN(CC)Cc1ccc(/N=C(\c2ccc3ncsc3c2)C2C(=O)Nc3cc(C(=O)OC)ccc32)cc1.

What is the InChIKey of methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is DJDISIPXWKRIEC-TVKQRKNISA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-4-33(5-2)16-18-6-10-21(11-7-18)31-27(19-9-13-23-25(15-19)37-17-30-23)26-22-12-8-20(29(35)36-3)14-24(22)32-28(26)34/h6-15,17,26H,4-5,16H2,1-3H3,(H,32,34)/b31-27+.

What are the key properties of methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 512.64 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-(1,3-benzothiazol-6-yl)-N-[4-(diethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91028897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).