3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C19H16ClN3O3S — CID 1192732

IUPAC3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C19H16ClN3O3S/c1-11-16(17(23-26-11)12-7-3-4-8-13(12)20)18(24)22-19(27)21-14-9-5-6-10-15(14)25-2/h3-10H,1-2H3,(H2,21,22,24,27)
InChIKeyNORMUQLSOJFKNV-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.44
Rot. Bonds4

About 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1192732) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1192732
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C19H16ClN3O3S/c1-11-16(17(23-26-11)12-7-3-4-8-13(12)20)18(24)22-19(27)21-14-9-5-6-10-15(14)25-2/h3-10H,1-2H3,(H2,21,22,24,27)
InChIKeyNORMUQLSOJFKNV-UHFFFAOYSA-N
XLogP4.44
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.44
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

N-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-N'-(4-isopropylphenyl)thiourea
CID 2809351
3-(2,6-dichlorophenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1369060
5-methyl-3-phenyl-N-(2-propoxyphenyl)-1,2-oxazole-4-carboxamide
CID 2197808
3-(2-Chlorophenyl)-5-methylisoxazol-4-yl 4-(2-methoxyphenyl)piperazinyl ketone
CID 660070
[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 1011145
3-(2-chlorophenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1118257
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1129476
N-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-N'-(4-ethylphenyl)thiourea
CID 2732398
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)-2-methoxyphenyl]-5-methylisoxazole-4-carboxamide
CID 11568561
3-(2-chlorophenyl)-5-methyl-N-[(4-methylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
CID 1308300
N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1317702
N-(((2-(3,4-Dimethoxyphenyl)ethyl)amino)thioxomethyl)(3-(2-chlorophenyl)-5-methylisoxazol-4-YL)formamide
CID 2731063

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 1192732) is 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccccc1NC(=S)NC(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is NORMUQLSOJFKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-11-16(17(23-26-11)12-7-3-4-8-13(12)20)18(24)22-19(27)21-14-9-5-6-10-15(14)25-2/h3-10H,1-2H3,(H2,21,22,24,27).
What are the key properties of 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 401.88 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(2-methoxyphenyl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1192732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).