2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C27H17Cl4N3O3S — CID 17315074

About 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 17315074) has the molecular formula C27H17Cl4N3O3S and a molecular weight of 605.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
• PubChem CID: 17315074
• Molecular Formula: C27H17Cl4N3O3S
• Molecular Weight: 605.33 g/mol
• Exact Mass: 602.97
• IUPAC Name: 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C27H17Cl4N3O3S/c28-15-1-9-20(22(30)13-15)24-11-7-19(37-24)8-12-25(35)34-27(38)33-18-5-3-17(4-6-18)32-26(36)21-10-2-16(29)14-23(21)31/h1-14H,(H,32,36)(H2,33,34,35,38)/b12-8+
• InChIKey: KJGVHKRGLGLZMV-XYOKQWHBSA-N
• XLogP: 8.34
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.33
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 17315074) is 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The InChIKey is KJGVHKRGLGLZMV-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H17Cl4N3O3S/c28-15-1-9-20(22(30)13-15)24-11-7-19(37-24)8-12-25(35)34-27(38)33-18-5-3-17(4-6-18)32-26(36)21-10-2-16(29)14-23(21)31/h1-14H,(H,32,36)(H2,33,34,35,38)/b12-8+.

What are the key properties of 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 605.33 g/mol, XLogP of 8.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-[[(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 17315074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).