3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

C16H15ClFN3O4S2 — CID 2928375

IUPAC3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H15ClFN3O4S2/c1-8-12(14(21-25-8)13-10(17)3-2-4-11(13)18)15(22)20-16(26)19-9-5-6-27(23,24)7-9/h2-4,9H,5-7H2,1H3,(H2,19,20,22,26)
InChIKeyXZWBAVLTHQCAIQ-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.23
Rot. Bonds3

About 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 2928375) has the molecular formula C16H15ClFN3O4S2 and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID2928375
Molecular FormulaC16H15ClFN3O4S2
Molecular Weight431.90 g/mol
Exact Mass431.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H15ClFN3O4S2/c1-8-12(14(21-25-8)13-10(17)3-2-4-11(13)18)15(22)20-16(26)19-9-5-6-27(23,24)7-9/h2-4,9H,5-7H2,1H3,(H2,19,20,22,26)
InChIKeyXZWBAVLTHQCAIQ-UHFFFAOYSA-N
XLogP2.23
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 2928375) is 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XZWBAVLTHQCAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O4S2/c1-8-12(14(21-25-8)13-10(17)3-2-4-11(13)18)15(22)20-16(26)19-9-5-6-27(23,24)7-9/h2-4,9H,5-7H2,1H3,(H2,19,20,22,26).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2928375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).