(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C29H22ClN3O2S2 — CID 21169213

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 21169213) has the molecular formula C29H22ClN3O2S2 and a molecular weight of 544.10 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 21169213
• Molecular Formula: C29H22ClN3O2S2
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.08
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)sc2c1
• InChI: InChI=1S/C29H22ClN3O2S2/c1-17-3-12-24-26(15-17)37-28(32-24)19-6-8-21(9-7-19)31-29(36)33-27(34)14-11-22-10-13-25(35-22)20-5-4-18(2)23(30)16-20/h3-16H,1-2H3,(H2,31,33,34,36)/b14-11+
• InChIKey: WHVRLFZDIHBRSO-SDNWHVSQSA-N
• XLogP: 8.02
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	8.02
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-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 21169213) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3)sc2c1.

What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is WHVRLFZDIHBRSO-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H22ClN3O2S2/c1-17-3-12-24-26(15-17)37-28(32-24)19-6-8-21(9-7-19)31-29(36)33-27(34)14-11-22-10-13-25(35-22)20-5-4-18(2)23(30)16-20/h3-16H,1-2H3,(H2,31,33,34,36)/b14-11+.

What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 544.10 g/mol, XLogP of 8.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21169213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).