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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Related Compounds

CID 2804980
CID 2804980
CID 2374581
CID 2374581
CID 1245581
CID 1245581
CID 1247720
CID 1247720
CID 1315138
CID 1315138
CID 2820385
CID 2820385
CID 3245964
CID 3245964
CID 2810725
CID 2810725
CID 124930492
CID 124930492
CID 1330191
CID 1330191
CID 2176795
CID 2176795
CID 2506677
CID 2506677

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).