4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid

C14H13F2NO2S — CID 178137730

IUPAC4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid
SMILESCCC1=C(C(F)F)N=C(c2ccc(C(=O)O)cc2)SC1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-7-20-13(17-11(8)12(15)16)9-3-5-10(6-4-9)14(18)19/h3-6,12H,2,7H2,1H3,(H,18,19)
InChIKeyWKLWWKXISQKACV-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.81
Rot. Bonds4

About 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid

4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid (PubChem CID 178137730) has the molecular formula C14H13F2NO2S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid
PubChem CID178137730
Molecular FormulaC14H13F2NO2S
Molecular Weight297.33 g/mol
Exact Mass297.06
IUPAC Name4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid
SMILESCCC1=C(C(F)F)N=C(c2ccc(C(=O)O)cc2)SC1
InChIInChI=1S/C14H13F2NO2S/c1-2-8-7-20-13(17-11(8)12(15)16)9-3-5-10(6-4-9)14(18)19/h3-6,12H,2,7H2,1H3,(H,18,19)
InChIKeyWKLWWKXISQKACV-UHFFFAOYSA-N
XLogP3.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid?
The IUPAC name of 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid (CID 178137730) is 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid?
The canonical SMILES for 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid is CCC1=C(C(F)F)N=C(c2ccc(C(=O)O)cc2)SC1.
What is the InChIKey of 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid?
The InChIKey is WKLWWKXISQKACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO2S/c1-2-8-7-20-13(17-11(8)12(15)16)9-3-5-10(6-4-9)14(18)19/h3-6,12H,2,7H2,1H3,(H,18,19).
What are the key properties of 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid?
4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-5-ethyl-6H-1,3-thiazin-2-yl]benzoic acid is sourced from PubChem (CID 178137730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).