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

C16H13ClFN3O3S2 — CID 2930388

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O
InChIInChI=1S/C16H13ClFN3O3S2/c1-7-11(13(21-24-7)12-8(17)3-2-4-9(12)18)14(22)20-16(25)19-10-5-6-26-15(10)23/h2-4,10H,5-6H2,1H3,(H2,19,20,22,25)
InChIKeyCWQLNWPTDZFLGX-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.08
Rot. Bonds3

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

3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide (PubChem CID 2930388) has the molecular formula C16H13ClFN3O3S2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide
PubChem CID2930388
Molecular FormulaC16H13ClFN3O3S2
Molecular Weight413.88 g/mol
Exact Mass413.01
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O
InChIInChI=1S/C16H13ClFN3O3S2/c1-7-11(13(21-24-7)12-8(17)3-2-4-9(12)18)14(22)20-16(25)19-10-5-6-26-15(10)23/h2-4,10H,5-6H2,1H3,(H2,19,20,22,25)
InChIKeyCWQLNWPTDZFLGX-UHFFFAOYSA-N
XLogP3.08
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide (CID 2930388) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide?
The InChIKey is CWQLNWPTDZFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3S2/c1-7-11(13(21-24-7)12-8(17)3-2-4-9(12)18)14(22)20-16(25)19-10-5-6-26-15(10)23/h2-4,10H,5-6H2,1H3,(H2,19,20,22,25).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 3.08, 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)-5-methyl-N-[(2-oxothiolan-3-yl)carbamothioyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2930388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).