(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C19H12FN3O3S — CID 40654884

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

(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 40654884) has the molecular formula C19H12FN3O3S and a molecular weight of 381.39 g/mol. Its IUPAC name is (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 40654884
• Molecular Formula: C19H12FN3O3S
• Molecular Weight: 381.39 g/mol
• Exact Mass: 381.06
• IUPAC Name: (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: C#CCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cccc(F)c21
• InChI: InChI=1S/C19H12FN3O3S/c1-2-12-22-18-15(20)4-3-5-16(18)27-19(22)21-17(24)11-8-13-6-9-14(10-7-13)23(25)26/h1,3-11H,12H2/b11-8-,21-19-
• InChIKey: KMTDVSCFKIPKRD-DBEZYPEISA-N
• XLogP: 3.52
• TPSA: 77.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.39
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 40654884) is (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cccc(F)c21.

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

The InChIKey is KMTDVSCFKIPKRD-DBEZYPEISA-N. The full InChI is InChI=1S/C19H12FN3O3S/c1-2-12-22-18-15(20)4-3-5-16(18)27-19(22)21-17(24)11-8-13-6-9-14(10-7-13)23(25)26/h1,3-11H,12H2/b11-8-,21-19-.

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

(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 381.39 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 40654884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).