N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C21H14N2O4S2 — CID 20865439

About N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865439) has the molecular formula C21H14N2O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
• PubChem CID: 20865439
• Molecular Formula: C21H14N2O4S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.04
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
• SMILES: COc1ccc2nc(NC(=O)c3cc4c(=O)oc5ccc(C)cc5c4s3)sc2c1
• InChI: InChI=1S/C21H14N2O4S2/c1-10-3-6-15-12(7-10)18-13(20(25)27-15)9-17(28-18)19(24)23-21-22-14-5-4-11(26-2)8-16(14)29-21/h3-9H,1-2H3,(H,22,23,24)
• InChIKey: ITIAMRUJHKPUGN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865439) is N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is COc1ccc2nc(NC(=O)c3cc4c(=O)oc5ccc(C)cc5c4s3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?

The InChIKey is ITIAMRUJHKPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S2/c1-10-3-6-15-12(7-10)18-13(20(25)27-15)9-17(28-18)19(24)23-21-22-14-5-4-11(26-2)8-16(14)29-21/h3-9H,1-2H3,(H,22,23,24).

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).