2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide

C14H10FN3O2S — CID 107115897

IUPAC2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(=O)oc3cccnc32)c1F
InChIInChI=1S/C14H10FN3O2S/c15-11-8(3-1-4-9(11)12(16)21)7-18-13-10(20-14(18)19)5-2-6-17-13/h1-6H,7H2,(H2,16,21)
InChIKeyBTWCFXYGJGXDMJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.81
Rot. Bonds3

About 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide

2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide (PubChem CID 107115897) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide
PubChem CID107115897
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2c(=O)oc3cccnc32)c1F
InChIInChI=1S/C14H10FN3O2S/c15-11-8(3-1-4-9(11)12(16)21)7-18-13-10(20-14(18)19)5-2-6-17-13/h1-6H,7H2,(H2,16,21)
InChIKeyBTWCFXYGJGXDMJ-UHFFFAOYSA-N
XLogP1.81
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 71973389
5-(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)pentanamide
CID 66921889
3-(pyridin-2-ylmethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 75509161
2-fluoro-4-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzoic acid
CID 106698884
3-[[4-(hydroxymethyl)phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 110006022
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
3-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115822
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
3-[(4-acetylpiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115292
3-pent-4-ynyl-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115872228
3-[[5-(methylamino)pyrazin-2-yl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 103057431
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 107115809

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide (CID 107115897) is 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2c(=O)oc3cccnc32)c1F.
What is the InChIKey of 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide?
The InChIKey is BTWCFXYGJGXDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-11-8(3-1-4-9(11)12(16)21)7-18-13-10(20-14(18)19)5-2-6-17-13/h1-6H,7H2,(H2,16,21).
What are the key properties of 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide?
2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide has a molecular weight of 303.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).