N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C27H18Cl2N4O2S — CID 3914568

IUPACN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H18Cl2N4O2S/c28-17-7-5-16(6-8-17)24-13-10-19(35-24)11-14-25(34)33-27(36)30-18-9-12-21(29)20(15-18)26-31-22-3-1-2-4-23(22)32-26/h1-15H,(H,31,32)(H2,30,33,34,36)
InChIKeyAFZLAOKFOZJBSR-UHFFFAOYSA-N
MW533.44 g/mol
LogP7.32
Rot. Bonds5

About N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3914568) has the molecular formula C27H18Cl2N4O2S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3914568
Molecular FormulaC27H18Cl2N4O2S
Molecular Weight533.44 g/mol
Exact Mass532.05
IUPAC NameN-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C27H18Cl2N4O2S/c28-17-7-5-16(6-8-17)24-13-10-19(35-24)11-14-25(34)33-27(36)30-18-9-12-21(29)20(15-18)26-31-22-3-1-2-4-23(22)32-26/h1-15H,(H,31,32)(H2,30,33,34,36)
InChIKeyAFZLAOKFOZJBSR-UHFFFAOYSA-N
XLogP7.32
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316366
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 5151928
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4694937
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970
(E)-N-[[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17316155
(E)-N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17116712
N-[(4-bromophenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3904939
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 3496669
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3270147
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 137153635

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 3914568) is N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is AFZLAOKFOZJBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O2S/c28-17-7-5-16(6-8-17)24-13-10-19(35-24)11-14-25(34)33-27(36)30-18-9-12-21(29)20(15-18)26-31-22-3-1-2-4-23(22)32-26/h1-15H,(H,31,32)(H2,30,33,34,36).
What are the key properties of N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 533.44 g/mol, XLogP of 7.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3914568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).