3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide

C20H16ClN3O3S — CID 2176795

IUPAC3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1
InChIInChI=1S/C20H16ClN3O3S/c1-12-17(18(24-27-12)14-9-5-6-10-15(14)21)19(26)23-20(28)22-11-16(25)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,22,23,26,28)
InChIKeyTYTVRBBXYXTJAT-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.79
Rot. Bonds5

About 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide

3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide (PubChem CID 2176795) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide
PubChem CID2176795
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1
InChIInChI=1S/C20H16ClN3O3S/c1-12-17(18(24-27-12)14-9-5-6-10-15(14)21)19(26)23-20(28)22-11-16(25)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,22,23,26,28)
InChIKeyTYTVRBBXYXTJAT-UHFFFAOYSA-N
XLogP3.79
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide (CID 2176795) is 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)NCC(=O)c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide?
The InChIKey is TYTVRBBXYXTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-12-17(18(24-27-12)14-9-5-6-10-15(14)21)19(26)23-20(28)22-11-16(25)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,22,23,26,28).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-(phenacylcarbamothioyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2176795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).