(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C20H13FN4O3S2 — CID 43965902

About (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 43965902) has the molecular formula C20H13FN4O3S2 and a molecular weight of 440.48 g/mol. Its IUPAC name is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• PubChem CID: 43965902
• Molecular Formula: C20H13FN4O3S2
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.04
• IUPAC Name: (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])s1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C20H13FN4O3S2/c21-14-3-6-16-17(10-14)30-20(23-16)24(12-13-2-1-9-22-11-13)18(26)7-4-15-5-8-19(29-15)25(27)28/h1-11H,12H2/b7-4+
• InChIKey: IOHBMCVZBDWAQJ-QPJJXVBHSA-N
• XLogP: 5.05
• TPSA: 89.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	5.05
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 43965902) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])s1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

The InChIKey is IOHBMCVZBDWAQJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H13FN4O3S2/c21-14-3-6-16-17(10-14)30-20(23-16)24(12-13-2-1-9-22-11-13)18(26)7-4-15-5-8-19(29-15)25(27)28/h1-11H,12H2/b7-4+.

What are the key properties of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 440.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 43965902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).