2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide

C19H14ClN3O5S — CID 40951585

About 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide

2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide (PubChem CID 40951585) has the molecular formula C19H14ClN3O5S and a molecular weight of 431.86 g/mol. Its IUPAC name is 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
• PubChem CID: 40951585
• Molecular Formula: C19H14ClN3O5S
• Molecular Weight: 431.86 g/mol
• Exact Mass: 431.03
• IUPAC Name: 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C19H14ClN3O5S/c1-4-7-22-14-9-15(27-2)16(28-3)10-17(14)29-19(22)21-18(24)12-8-11(23(25)26)5-6-13(12)20/h1,5-6,8-10H,7H2,2-3H3/b21-19-
• InChIKey: GUHHQRXQYFYBLM-VZCXRCSSSA-N
• XLogP: 3.66
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.86
LogP ≤ 5	3.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide (CID 40951585) is 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide is C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?

The InChIKey is GUHHQRXQYFYBLM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14ClN3O5S/c1-4-7-22-14-9-15(27-2)16(28-3)10-17(14)29-19(22)21-18(24)12-8-11(23(25)26)5-6-13(12)20/h1,5-6,8-10H,7H2,2-3H3/b21-19-.

What are the key properties of 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide?

2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide has a molecular weight of 431.86 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide is sourced from PubChem (CID 40951585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).