3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C20H17Cl2N3O4S — CID 1255827

IUPAC3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1
InChIInChI=1S/C20H17Cl2N3O4S/c1-10-16(18(25-29-10)17-12(21)5-4-6-13(17)22)19(26)24-20(30)23-14-9-11(27-2)7-8-15(14)28-3/h4-9H,1-3H3,(H2,23,24,26,30)
InChIKeyYBPJPOAIEQTQSW-UHFFFAOYSA-N
MW466.35 g/mol
LogP5.10
Rot. Bonds5

About 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1255827) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1255827
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Name3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1
InChIInChI=1S/C20H17Cl2N3O4S/c1-10-16(18(25-29-10)17-12(21)5-4-6-13(17)22)19(26)24-20(30)23-14-9-11(27-2)7-8-15(14)28-3/h4-9H,1-3H3,(H2,23,24,26,30)
InChIKeyYBPJPOAIEQTQSW-UHFFFAOYSA-N
XLogP5.10
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dichlorophenyl)-N-(2-methoxy-5-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1222128
3-(2,6-dichlorophenyl)-N-(3,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 177376733
N-(3-chloro-4-methoxyphenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 55572102
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129473
3-(2-chloro-6-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 46590142
N-(5-chloro-2-methoxyphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1070119
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 817326
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142646
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
4-bromo-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 54792073
3-(2-chlorophenyl)-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 44956826
N-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1246987

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1255827) is 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(OC)c(NC(=S)NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1.
What is the InChIKey of 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is YBPJPOAIEQTQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-10-16(18(25-29-10)17-12(21)5-4-6-13(17)22)19(26)24-20(30)23-14-9-11(27-2)7-8-15(14)28-3/h4-9H,1-3H3,(H2,23,24,26,30).
What are the key properties of 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 466.35 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-N-[(2,5-dimethoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1255827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).