5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C19H10N4O5S2 — CID 4206222

About 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 4206222) has the molecular formula C19H10N4O5S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
• PubChem CID: 4206222
• Molecular Formula: C19H10N4O5S2
• Molecular Weight: 438.45 g/mol
• Exact Mass: 438.01
• IUPAC Name: 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
• SMILES: C#CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C19H10N4O5S2/c1-2-7-21-14-5-3-13(23(27)28)10-16(14)30-19(21)20-18(24)17-9-11-8-12(22(25)26)4-6-15(11)29-17/h1,3-6,8-10H,7H2/b20-19-
• InChIKey: WHEBCBTUDIATGO-VXPUYCOJSA-N
• XLogP: 4.11
• TPSA: 120.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?

The IUPAC name of 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 4206222) is 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?

The InChIKey is WHEBCBTUDIATGO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H10N4O5S2/c1-2-7-21-14-5-3-13(23(27)28)10-16(14)30-19(21)20-18(24)17-9-11-8-12(22(25)26)4-6-15(11)29-17/h1,3-6,8-10H,7H2/b20-19-.

What are the key properties of 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?

5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4206222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).