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

C22H15Cl2N3O2S2 — CID 17114348

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (PubChem CID 17114348) has the molecular formula C22H15Cl2N3O2S2 and a molecular weight of 488.42 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• PubChem CID: 17114348
• Molecular Formula: C22H15Cl2N3O2S2
• Molecular Weight: 488.42 g/mol
• Exact Mass: 487.00
• IUPAC Name: (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1
• InChI: InChI=1S/C22H15Cl2N3O2S2/c1-12-2-5-17-19(8-12)31-22(25-17)27-21(30)26-20(28)7-4-16-3-6-18(29-16)13-9-14(23)11-15(24)10-13/h2-11H,1H3,(H2,25,26,27,28,30)/b7-4+
• InChIKey: ZJDYDRDJOQSPNV-QPJJXVBHSA-N
• XLogP: 6.70
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	6.70
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)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide (CID 17114348) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is Cc1ccc2nc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)sc2c1.

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

The InChIKey is ZJDYDRDJOQSPNV-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S2/c1-12-2-5-17-19(8-12)31-22(25-17)27-21(30)26-20(28)7-4-16-3-6-18(29-16)13-9-14(23)11-15(24)10-13/h2-11H,1H3,(H2,25,26,27,28,30)/b7-4+.

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide has a molecular weight of 488.42 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17114348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).