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

C21H14ClN3O2S2 — CID 1346078

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

(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 1346078) has the molecular formula C21H14ClN3O2S2 and a molecular weight of 439.95 g/mol. Its IUPAC name is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• PubChem CID: 1346078
• Molecular Formula: C21H14ClN3O2S2
• Molecular Weight: 439.95 g/mol
• Exact Mass: 439.02
• IUPAC Name: (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
• SMILES: O=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl
• InChI: InChI=1S/C21H14ClN3O2S2/c22-15-9-7-13(20-23-16-5-1-2-6-18(16)29-20)12-17(15)24-21(28)25-19(26)10-8-14-4-3-11-27-14/h1-12H,(H2,24,25,26,28)/b10-8+
• InChIKey: GYBBEKUJDGMGHT-CSKARUKUSA-N
• XLogP: 5.74
• TPSA: 67.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.95
LogP ≤ 5	5.74
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)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?

The IUPAC name of (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 1346078) is (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl.

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

The InChIKey is GYBBEKUJDGMGHT-CSKARUKUSA-N. The full InChI is InChI=1S/C21H14ClN3O2S2/c22-15-9-7-13(20-23-16-5-1-2-6-18(16)29-20)12-17(15)24-21(28)25-19(26)10-8-14-4-3-11-27-14/h1-12H,(H2,24,25,26,28)/b10-8+.

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

(E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 439.95 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-(1,3-benzothiazol-2-yl)-2-chlorophenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 1346078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).