1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

C20H16F2N4O3S — CID 71962571

About 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one

1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 71962571) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• PubChem CID: 71962571
• Molecular Formula: C20H16F2N4O3S
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.09
• IUPAC Name: 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1
• InChI: InChI=1S/C20H16F2N4O3S/c21-14-11-16(22)19-17(12-14)30-20(23-19)25-9-7-24(8-10-25)18(27)6-3-13-1-4-15(5-2-13)26(28)29/h1-6,11-12H,7-10H2
• InChIKey: CAVOBMOEQKNPIL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	3.84
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 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one (CID 71962571) is 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is O=C(C=Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1.

What is the InChIKey of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

The InChIKey is CAVOBMOEQKNPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c21-14-11-16(22)19-17(12-14)30-20(23-19)25-9-7-24(8-10-25)18(27)6-3-13-1-4-15(5-2-13)26(28)29/h1-6,11-12H,7-10H2.

What are the key properties of 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one?

1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 430.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 71962571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).