(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C25H21N3O2S2 — CID 6276234

About (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6276234) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 6276234
• Molecular Formula: C25H21N3O2S2
• Molecular Weight: 459.60 g/mol
• Exact Mass: 459.11
• IUPAC Name: (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
• InChI: InChI=1S/C25H21N3O2S2/c1-16-3-13-21-22(15-16)32-24(27-21)18-7-9-19(10-8-18)26-25(31)28-23(29)14-6-17-4-11-20(30-2)12-5-17/h3-15H,1-2H3,(H2,26,28,29,31)/b14-6+
• InChIKey: MYXDKUHCDNXYOR-MKMNVTDBSA-N
• XLogP: 5.81
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.60
LogP ≤ 5	5.81
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-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 6276234) is (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1.

What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is MYXDKUHCDNXYOR-MKMNVTDBSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-16-3-13-21-22(15-16)32-24(27-21)18-7-9-19(10-8-18)26-25(31)28-23(29)14-6-17-4-11-20(30-2)12-5-17/h3-15H,1-2H3,(H2,26,28,29,31)/b14-6+.

What are the key properties of (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

(E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 459.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-methoxyphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6276234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).