N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide

C25H20Cl2N4O3S2 — CID 21170079

About N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide

N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 21170079) has the molecular formula C25H20Cl2N4O3S2 and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide
• PubChem CID: 21170079
• Molecular Formula: C25H20Cl2N4O3S2
• Molecular Weight: 559.50 g/mol
• Exact Mass: 558.04
• IUPAC Name: N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide
• SMILES: CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2s1
• InChI: InChI=1S/C25H20Cl2N4O3S2/c1-2-4-21(32)31-25-29-18-10-7-14(13-20(18)36-25)28-24(35)30-22(33)12-9-15-8-11-19(34-15)16-5-3-6-17(26)23(16)27/h3,5-13H,2,4H2,1H3,(H,29,31,32)(H2,28,30,33,35)/b12-9+
• InChIKey: DBRXUPQRVMKAPT-FMIVXFBMSA-N
• XLogP: 7.13
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
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 N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide?

The IUPAC name of N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide (CID 21170079) is N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide.

What is the SMILES notation for N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide?

The canonical SMILES for N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4cccc(Cl)c4Cl)o3)cc2s1.

What is the InChIKey of N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide?

The InChIKey is DBRXUPQRVMKAPT-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3S2/c1-2-4-21(32)31-25-29-18-10-7-14(13-20(18)36-25)28-24(35)30-22(33)12-9-15-8-11-19(34-15)16-5-3-6-17(26)23(16)27/h3,5-13H,2,4H2,1H3,(H,29,31,32)(H2,28,30,33,35)/b12-9+.

What are the key properties of N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide?

N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 559.50 g/mol, XLogP of 7.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 21170079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).