(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide

C30H19Cl2N5O2S — CID 17315052

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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 17315052) has the molecular formula C30H19Cl2N5O2S and a molecular weight of 584.49 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 17315052
• Molecular Formula: C30H19Cl2N5O2S
• Molecular Weight: 584.49 g/mol
• Exact Mass: 583.06
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1
• InChI: InChI=1S/C30H19Cl2N5O2S/c31-19-8-12-23(24(32)16-19)28-14-10-21(39-28)11-15-29(38)34-30(40)33-20-9-13-25-26(17-20)36-37(35-25)27-7-3-5-18-4-1-2-6-22(18)27/h1-17H,(H2,33,34,38,40)/b15-11+
• InChIKey: ZKHSCBBBMXNNOO-RVDMUPIBSA-N
• XLogP: 7.67
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.49
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide (CID 17315052) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1.

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

The InChIKey is ZKHSCBBBMXNNOO-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H19Cl2N5O2S/c31-19-8-12-23(24(32)16-19)28-14-10-21(39-28)11-15-29(38)34-30(40)33-20-9-13-25-26(17-20)36-37(35-25)27-7-3-5-18-4-1-2-6-22(18)27/h1-17H,(H2,33,34,38,40)/b15-11+.

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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 584.49 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-ylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17315052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).