(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

C20H10Cl4N2O2S — CID 17117031

About (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17117031) has the molecular formula C20H10Cl4N2O2S and a molecular weight of 484.19 g/mol. Its IUPAC name is (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17117031
• Molecular Formula: C20H10Cl4N2O2S
• Molecular Weight: 484.19 g/mol
• Exact Mass: 481.92
• IUPAC Name: (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2c(Cl)c(Cl)ccc2s1
• InChI: InChI=1S/C20H10Cl4N2O2S/c21-11-7-10(8-12(22)9-11)15-4-1-13(28-15)2-6-17(27)25-20-26-19-16(29-20)5-3-14(23)18(19)24/h1-9H,(H,25,26,27)/b6-2+
• InChIKey: PKHSWBNNDTUMHH-QHHAFSJGSA-N
• XLogP: 7.82
• TPSA: 55.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.19
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17117031) is (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)Nc1nc2c(Cl)c(Cl)ccc2s1.

What is the InChIKey of (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is PKHSWBNNDTUMHH-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H10Cl4N2O2S/c21-11-7-10(8-12(22)9-11)15-4-1-13(28-15)2-6-17(27)25-20-26-19-16(29-20)5-3-14(23)18(19)24/h1-9H,(H,25,26,27)/b6-2+.

What are the key properties of (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 484.19 g/mol, XLogP of 7.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17117031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).