N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

C21H18N4O3S — CID 43946043

About N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide

N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 43946043) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 43946043
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)c2c(C)nc3ccccn23)sc2c(OC)ccc(OC)c21
• InChI: InChI=1S/C21H18N4O3S/c1-5-11-25-18-14(27-3)9-10-15(28-4)19(18)29-21(25)23-20(26)17-13(2)22-16-8-6-7-12-24(16)17/h1,6-10,12H,11H2,2-4H3/b23-21-
• InChIKey: PNTPXYKXHWSHMD-LNVKXUELSA-N
• XLogP: 3.05
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide (CID 43946043) is N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide is C#CCn1/c(=N/C(=O)c2c(C)nc3ccccn23)sc2c(OC)ccc(OC)c21.

What is the InChIKey of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is PNTPXYKXHWSHMD-LNVKXUELSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-5-11-25-18-14(27-3)9-10-15(28-4)19(18)29-21(25)23-20(26)17-13(2)22-16-8-6-7-12-24(16)17/h1,6-10,12H,11H2,2-4H3/b23-21-.

What are the key properties of N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide?

N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 43946043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).