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

C22H14Cl3N3O3S2 — CID 17316560

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

(E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17316560) has the molecular formula C22H14Cl3N3O3S2 and a molecular weight of 538.87 g/mol. Its IUPAC name is (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17316560
• Molecular Formula: C22H14Cl3N3O3S2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 536.95
• IUPAC Name: (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: COc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl
• InChI: InChI=1S/C22H14Cl3N3O3S2/c1-30-18-10-19-16(9-15(18)25)26-22(33-19)28-21(32)27-20(29)7-4-12-3-6-17(31-12)13-5-2-11(23)8-14(13)24/h2-10H,1H3,(H2,26,27,28,29,32)/b7-4+
• InChIKey: YAVLIAUXPOJHCH-QPJJXVBHSA-N
• XLogP: 7.05
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17316560) is (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is COc1cc2sc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)nc2cc1Cl.

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

The InChIKey is YAVLIAUXPOJHCH-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3S2/c1-30-18-10-19-16(9-15(18)25)26-22(33-19)28-21(32)27-20(29)7-4-12-3-6-17(31-12)13-5-2-11(23)8-14(13)24/h2-10H,1H3,(H2,26,27,28,29,32)/b7-4+.

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

(E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 538.87 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17316560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).