N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C20H15N3O5S2 — CID 3399459

About N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 3399459) has the molecular formula C20H15N3O5S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 3399459
• Molecular Formula: C20H15N3O5S2
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.05
• IUPAC Name: N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C#CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C20H15N3O5S2/c1-3-12-22-17-10-9-16(30(2,27)28)13-18(17)29-20(22)21-19(24)11-6-14-4-7-15(8-5-14)23(25)26/h1,4-11,13H,12H2,2H3/b11-6?,21-20-
• InChIKey: ZSXBASWKEYPKHM-ZGUQOTJCSA-N
• XLogP: 2.79
• TPSA: 111.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 3399459) is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is C#CCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is ZSXBASWKEYPKHM-ZGUQOTJCSA-N. The full InChI is InChI=1S/C20H15N3O5S2/c1-3-12-22-17-10-9-16(30(2,27)28)13-18(17)29-20(22)21-19(24)11-6-14-4-7-15(8-5-14)23(25)26/h1,4-11,13H,12H2,2H3/b11-6?,21-20-.

What are the key properties of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3399459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).