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

C22H22ClN3O4S — CID 2731063

IUPAC3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIInChI=1S/C22H22ClN3O4S/c1-13-19(20(26-30-13)15-6-4-5-7-16(15)23)21(27)25-22(31)24-11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12H,10-11H2,1-3H3,(H2,24,25,27,31)
InChIKeyUTEYBGBPPVQZQK-UHFFFAOYSA-N
MW459.96 g/mol
LogP4.17
Rot. Bonds7

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

3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2731063) has the molecular formula C22H22ClN3O4S and a molecular weight of 459.96 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2731063
Molecular FormulaC22H22ClN3O4S
Molecular Weight459.96 g/mol
Exact Mass459.10
IUPAC Name3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCOc1ccc(CCNC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC
InChIInChI=1S/C22H22ClN3O4S/c1-13-19(20(26-30-13)15-6-4-5-7-16(15)23)21(27)25-22(31)24-11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12H,10-11H2,1-3H3,(H2,24,25,27,31)
InChIKeyUTEYBGBPPVQZQK-UHFFFAOYSA-N
XLogP4.17
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 2731063) is 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is COc1ccc(CCNC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UTEYBGBPPVQZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4S/c1-13-19(20(26-30-13)15-6-4-5-7-16(15)23)21(27)25-22(31)24-11-10-14-8-9-17(28-2)18(12-14)29-3/h4-9,12H,10-11H2,1-3H3,(H2,24,25,27,31).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2731063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).