3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C29H21Cl2N3O3S — CID 3562880

IUPAC3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1
InChIInChI=1S/C29H21Cl2N3O3S/c1-16-6-11-22-25(14-16)37-28(32-22)18-8-7-17(2)23(15-18)33-29(38)34-26(35)13-10-19-9-12-24(36-19)20-4-3-5-21(30)27(20)31/h3-15H,1-2H3,(H2,33,34,35,38)
InChIKeyMOKUDWXPJVTKIW-UHFFFAOYSA-N
MW562.48 g/mol
LogP8.20
Rot. Bonds5

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3562880) has the molecular formula C29H21Cl2N3O3S and a molecular weight of 562.48 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID3562880
Molecular FormulaC29H21Cl2N3O3S
Molecular Weight562.48 g/mol
Exact Mass561.07
IUPAC Name3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1
InChIInChI=1S/C29H21Cl2N3O3S/c1-16-6-11-22-25(14-16)37-28(32-22)18-8-7-17(2)23(15-18)33-29(38)34-26(35)13-10-19-9-12-24(36-19)20-4-3-5-21(30)27(20)31/h3-15H,1-2H3,(H2,33,34,35,38)
InChIKeyMOKUDWXPJVTKIW-UHFFFAOYSA-N
XLogP8.20
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.48
LogP ≤ 58.20
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'}

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Related Compounds

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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5124951
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 3951919
N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3896559
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3598182
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
N-[5-(5-butan-2-yl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 5128252
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 5114810
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 5090599
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4-methyl-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4694940

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of 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) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)C=Cc4ccc(-c5cccc(Cl)c5Cl)o4)c3)oc2c1.
What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is MOKUDWXPJVTKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2N3O3S/c1-16-6-11-22-25(14-16)37-28(32-22)18-8-7-17(2)23(15-18)33-29(38)34-26(35)13-10-19-9-12-24(36-19)20-4-3-5-21(30)27(20)31/h3-15H,1-2H3,(H2,33,34,35,38).
What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 562.48 g/mol, XLogP of 8.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3562880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).