[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

C19H18N4O4S — CID 48703147

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (PubChem CID 48703147) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
• PubChem CID: 48703147
• Molecular Formula: C19H18N4O4S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.10
• IUPAC Name: [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
• SMILES: COCc1nc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cs1
• InChI: InChI=1S/C19H18N4O4S/c1-22-14-6-4-5-7-15(14)23(2)18(22)12(8-20)16(24)9-27-19(25)13-11-28-17(21-13)10-26-3/h4-7,11H,9-10H2,1-3H3
• InChIKey: ZDMDMGZJDLMWEX-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 95.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate (CID 48703147) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate.

What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is COCc1nc(C(=O)OCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cs1.

What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

The InChIKey is ZDMDMGZJDLMWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22-14-6-4-5-7-15(14)23(2)18(22)12(8-20)16(24)9-27-19(25)13-11-28-17(21-13)10-26-3/h4-7,11H,9-10H2,1-3H3.

What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate?

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 48703147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).