N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

C28H19Cl2N3O3S — CID 3882509

IUPACN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C28H19Cl2N3O3S/c1-16-2-3-18(27-31-23-15-20(30)8-11-25(23)36-27)14-22(16)32-28(37)33-26(34)13-10-21-9-12-24(35-21)17-4-6-19(29)7-5-17/h2-15H,1H3,(H2,32,33,34,37)
InChIKeyPXMNJCQVXALNAW-UHFFFAOYSA-N
MW548.45 g/mol
LogP7.90
Rot. Bonds5

About N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide

N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3882509) has the molecular formula C28H19Cl2N3O3S and a molecular weight of 548.45 g/mol. Its IUPAC name is N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID3882509
Molecular FormulaC28H19Cl2N3O3S
Molecular Weight548.45 g/mol
Exact Mass547.05
IUPAC NameN-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C28H19Cl2N3O3S/c1-16-2-3-18(27-31-23-15-20(30)8-11-25(23)36-27)14-22(16)32-28(37)33-26(34)13-10-21-9-12-24(35-21)17-4-6-19(29)7-5-17/h2-15H,1H3,(H2,32,33,34,37)
InChIKeyPXMNJCQVXALNAW-UHFFFAOYSA-N
XLogP7.90
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.45
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]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

N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3547133
(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
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
3-[5-(4-chlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 3882176
(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274630
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4024687
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3562880
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide (CID 3882509) is N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is PXMNJCQVXALNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2N3O3S/c1-16-2-3-18(27-31-23-15-20(30)8-11-25(23)36-27)14-22(16)32-28(37)33-26(34)13-10-21-9-12-24(35-21)17-4-6-19(29)7-5-17/h2-15H,1H3,(H2,32,33,34,37).
What are the key properties of N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide?
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 548.45 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3882509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).