4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

C23H20N4O2S3 — CID 4784918

About 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (PubChem CID 4784918) has the molecular formula C23H20N4O2S3 and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

Molecular Properties

• Compound Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• PubChem CID: 4784918
• Molecular Formula: C23H20N4O2S3
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.07
• IUPAC Name: 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
• SMILES: CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cc(=O)oc2cc(C)ccc12
• InChI: InChI=1S/C23H20N4O2S3/c1-3-27-20(13-31-23-24-17-6-4-5-7-19(17)32-23)25-26-22(27)30-12-15-11-21(28)29-18-10-14(2)8-9-16(15)18/h4-11H,3,12-13H2,1-2H3
• InChIKey: CBBSBKGXJSWCOQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 73.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

The IUPAC name of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one (CID 4784918) is 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one.

What is the SMILES notation for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

The canonical SMILES for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is CCn1c(CSc2nc3ccccc3s2)nnc1SCc1cc(=O)oc2cc(C)ccc12.

What is the InChIKey of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

The InChIKey is CBBSBKGXJSWCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S3/c1-3-27-20(13-31-23-24-17-6-4-5-7-19(17)32-23)25-26-22(27)30-12-15-11-21(28)29-18-10-14(2)8-9-16(15)18/h4-11H,3,12-13H2,1-2H3.

What are the key properties of 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one?

4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one has a molecular weight of 480.64 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one is sourced from PubChem (CID 4784918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).