5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

C28H21Cl2N3O3S — CID 2066705

IUPAC5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-3-16-8-10-23-21(13-16)31-27(36-23)17-9-7-15(2)20(14-17)32-28(37)33-26(34)24-12-11-22(35-24)18-5-4-6-19(29)25(18)30/h4-14H,3H2,1-2H3,(H2,32,33,34,37)
InChIKeyUMDZIPOHEYXHTM-UHFFFAOYSA-N
MW550.47 g/mol
LogP8.06
Rot. Bonds5

About 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 2066705) has the molecular formula C28H21Cl2N3O3S and a molecular weight of 550.47 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID2066705
Molecular FormulaC28H21Cl2N3O3S
Molecular Weight550.47 g/mol
Exact Mass549.07
IUPAC Name5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1
InChIInChI=1S/C28H21Cl2N3O3S/c1-3-16-8-10-23-21(13-16)31-27(36-23)17-9-7-15(2)20(14-17)32-28(37)33-26(34)24-12-11-22(35-24)18-5-4-6-19(29)25(18)30/h4-14H,3H2,1-2H3,(H2,32,33,34,37)
InChIKeyUMDZIPOHEYXHTM-UHFFFAOYSA-N
XLogP8.06
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dichlorophenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 2066774
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
5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315170
N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138942
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
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
(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
N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
CID 2901502
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 5090599
5-(2,3-dichlorophenyl)-N-[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 17117093
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 1362607
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 2066705) is 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5Cl)o4)c3)nc2c1.
What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is UMDZIPOHEYXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2N3O3S/c1-3-16-8-10-23-21(13-16)31-27(36-23)17-9-7-15(2)20(14-17)32-28(37)33-26(34)24-12-11-22(35-24)18-5-4-6-19(29)25(18)30/h4-14H,3H2,1-2H3,(H2,32,33,34,37).
What are the key properties of 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 8.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2066705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).