(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide

C20H17Cl3N4OS2 — CID 178128161

About (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide

(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide (PubChem CID 178128161) has the molecular formula C20H17Cl3N4OS2 and a molecular weight of 499.88 g/mol. Its IUPAC name is (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
• PubChem CID: 178128161
• Molecular Formula: C20H17Cl3N4OS2
• Molecular Weight: 499.88 g/mol
• Exact Mass: 497.99
• IUPAC Name: (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide
• SMILES: Cc1cccc2sc(NC(=S)NC(NC(=O)/C=C/c3ccccc3)C(Cl)(Cl)Cl)nc12
• InChI: InChI=1S/C20H17Cl3N4OS2/c1-12-6-5-9-14-16(12)25-19(30-14)27-18(29)26-17(20(21,22)23)24-15(28)11-10-13-7-3-2-4-8-13/h2-11,17H,1H3,(H,24,28)(H2,25,26,27,29)/b11-10+
• InChIKey: CTECIZHBVHQLSI-ZHACJKMWSA-N
• XLogP: 5.42
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide?

The IUPAC name of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide (CID 178128161) is (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide is Cc1cccc2sc(NC(=S)NC(NC(=O)/C=C/c3ccccc3)C(Cl)(Cl)Cl)nc12.

What is the InChIKey of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide?

The InChIKey is CTECIZHBVHQLSI-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17Cl3N4OS2/c1-12-6-5-9-14-16(12)25-19(30-14)27-18(29)26-17(20(21,22)23)24-15(28)11-10-13-7-3-2-4-8-13/h2-11,17H,1H3,(H,24,28)(H2,25,26,27,29)/b11-10+.

What are the key properties of (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide?

(E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide has a molecular weight of 499.88 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-N-[2,2,2-trichloro-1-[(4-methyl-1,3-benzothiazol-2-yl)carbamothioylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 178128161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).