N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C22H14F2N4O3S — CID 71962436

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 71962436) has the molecular formula C22H14F2N4O3S and a molecular weight of 452.44 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• PubChem CID: 71962436
• Molecular Formula: C22H14F2N4O3S
• Molecular Weight: 452.44 g/mol
• Exact Mass: 452.08
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C22H14F2N4O3S/c23-16-11-18(24)21-19(12-16)32-22(26-21)27(13-15-7-9-25-10-8-15)20(29)6-3-14-1-4-17(5-2-14)28(30)31/h1-12H,13H2
• InChIKey: UQNXULAXTMRFLH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 71962436) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N(Cc1ccncc1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

The InChIKey is UQNXULAXTMRFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4O3S/c23-16-11-18(24)21-19(12-16)32-22(26-21)27(13-15-7-9-25-10-8-15)20(29)6-3-14-1-4-17(5-2-14)28(30)31/h1-12H,13H2.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 452.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71962436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).