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

C19H15ClN4O3S — CID 1317702

IUPACN-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O
InChIInChI=1S/C19H15ClN4O3S/c1-10-15(16(24-27-10)11-6-2-4-8-13(11)20)18(26)23-19(28)22-14-9-5-3-7-12(14)17(21)25/h2-9H,1H3,(H2,21,25)(H2,22,23,26,28)
InChIKeyBDIITGPCIQCXIY-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.53
Rot. Bonds4

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

N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 1317702) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID1317702
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC NameN-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O
InChIInChI=1S/C19H15ClN4O3S/c1-10-15(16(24-27-10)11-6-2-4-8-13(11)20)18(26)23-19(28)22-14-9-5-3-7-12(14)17(21)25/h2-9H,1H3,(H2,21,25)(H2,22,23,26,28)
InChIKeyBDIITGPCIQCXIY-UHFFFAOYSA-N
XLogP3.53
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.53
H-Bond Donors ≤ 53
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 N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 1317702) is N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1C(N)=O.
What is the InChIKey of N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is BDIITGPCIQCXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-10-15(16(24-27-10)11-6-2-4-8-13(11)20)18(26)23-19(28)22-14-9-5-3-7-12(14)17(21)25/h2-9H,1H3,(H2,21,25)(H2,22,23,26,28).
What are the key properties of N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 414.87 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoylphenyl)carbamothioyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 1317702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).