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

C23H13Cl4N3OS2 — CID 3967066

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

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 3967066) has the molecular formula C23H13Cl4N3OS2 and a molecular weight of 553.32 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• PubChem CID: 3967066
• Molecular Formula: C23H13Cl4N3OS2
• Molecular Weight: 553.32 g/mol
• Exact Mass: 550.93
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl
• InChI: InChI=1S/C23H13Cl4N3OS2/c24-13-7-5-12(15(25)9-13)6-8-21(31)30-23(32)29-19-10-14(16(26)11-17(19)27)22-28-18-3-1-2-4-20(18)33-22/h1-11H,(H2,29,30,31,32)
• InChIKey: WIAIAEIPFMRINZ-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.32
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
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 N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 3967066) is N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

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

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1Cl)NC(=S)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl.

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

The InChIKey is WIAIAEIPFMRINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl4N3OS2/c24-13-7-5-12(15(25)9-13)6-8-21(31)30-23(32)29-19-10-14(16(26)11-17(19)27)22-28-18-3-1-2-4-20(18)33-22/h1-11H,(H2,29,30,31,32).

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

N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 553.32 g/mol, XLogP of 8.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 3967066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).