(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C27H16Cl3N3O2S2 — CID 17316155

About (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17316155) has the molecular formula C27H16Cl3N3O2S2 and a molecular weight of 584.94 g/mol. Its IUPAC name is (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17316155
• Molecular Formula: C27H16Cl3N3O2S2
• Molecular Weight: 584.94 g/mol
• Exact Mass: 582.97
• IUPAC Name: (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1
• InChI: InChI=1S/C27H16Cl3N3O2S2/c28-16-7-5-15(6-8-16)22-11-9-18(35-22)10-12-24(34)32-27(36)33-25-19(13-17(29)14-20(25)30)26-31-21-3-1-2-4-23(21)37-26/h1-14H,(H2,32,33,34,36)/b12-10+
• InChIKey: CZTATHDGOKYDNO-ZRDIBKRKSA-N
• XLogP: 8.71
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.94
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 17316155) is (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1.

What is the InChIKey of (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is CZTATHDGOKYDNO-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H16Cl3N3O2S2/c28-16-7-5-15(6-8-16)22-11-9-18(35-22)10-12-24(34)32-27(36)33-25-19(13-17(29)14-20(25)30)26-31-21-3-1-2-4-23(21)37-26/h1-14H,(H2,32,33,34,36)/b12-10+.

What are the key properties of (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 584.94 g/mol, XLogP of 8.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17316155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).