N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C21H19N3O3S3 — CID 30680386

About N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 30680386) has the molecular formula C21H19N3O3S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 30680386
• Molecular Formula: C21H19N3O3S3
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.06
• IUPAC Name: N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCc1ccc2c(c1)s/c(=N\C(=O)c1cc3cc([N+](=O)[O-])ccc3s1)n2CCSC
• InChI: InChI=1S/C21H19N3O3S3/c1-3-13-4-6-16-18(10-13)30-21(23(16)8-9-28-2)22-20(25)19-12-14-11-15(24(26)27)5-7-17(14)29-19/h4-7,10-12H,3,8-9H2,1-2H3/b22-21-
• InChIKey: WVYVHGWVVJFIEW-DQRAZIAOSA-N
• XLogP: 5.49
• TPSA: 77.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 30680386) is N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is CCc1ccc2c(c1)s/c(=N\C(=O)c1cc3cc([N+](=O)[O-])ccc3s1)n2CCSC.

What is the InChIKey of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is WVYVHGWVVJFIEW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O3S3/c1-3-13-4-6-16-18(10-13)30-21(23(16)8-9-28-2)22-20(25)19-12-14-11-15(24(26)27)5-7-17(14)29-19/h4-7,10-12H,3,8-9H2,1-2H3/b22-21-.

What are the key properties of N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30680386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).