(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

C19H12F2N2O2S2 — CID 30708695

About (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 30708695) has the molecular formula C19H12F2N2O2S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
• PubChem CID: 30708695
• Molecular Formula: C19H12F2N2O2S2
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.03
• IUPAC Name: (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
• SMILES: O=C(/C=C/c1cccs1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C19H12F2N2O2S2/c20-12-9-15(21)18-16(10-12)27-19(22-18)23(11-13-3-1-7-25-13)17(24)6-5-14-4-2-8-26-14/h1-10H,11H2/b6-5+
• InChIKey: CRNOCNJZDATLHC-AATRIKPKSA-N
• XLogP: 5.48
• TPSA: 46.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?

The IUPAC name of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide (CID 30708695) is (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide.

What is the SMILES notation for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?

The canonical SMILES for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?

The InChIKey is CRNOCNJZDATLHC-AATRIKPKSA-N. The full InChI is InChI=1S/C19H12F2N2O2S2/c20-12-9-15(21)18-16(10-12)27-19(22-18)23(11-13-3-1-7-25-13)17(24)6-5-14-4-2-8-26-14/h1-10H,11H2/b6-5+.

What are the key properties of (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide?

(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 30708695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).