2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid

C14H14N2O4S2 — CID 19066113

IUPAC2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)Cc1sc(Sc2ncccc2C(=O)O)nc1C
InChIInChI=1S/C14H14N2O4S2/c1-3-20-11(17)7-10-8(2)16-14(21-10)22-12-9(13(18)19)5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeyHOHDKRSGIOVLSW-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.80
Rot. Bonds6

About 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid

2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid (PubChem CID 19066113) has the molecular formula C14H14N2O4S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
PubChem CID19066113
Molecular FormulaC14H14N2O4S2
Molecular Weight338.41 g/mol
Exact Mass338.04
IUPAC Name2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid
SMILESCCOC(=O)Cc1sc(Sc2ncccc2C(=O)O)nc1C
InChIInChI=1S/C14H14N2O4S2/c1-3-20-11(17)7-10-8(2)16-14(21-10)22-12-9(13(18)19)5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeyHOHDKRSGIOVLSW-UHFFFAOYSA-N
XLogP2.80
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid (CID 19066113) is 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid is CCOC(=O)Cc1sc(Sc2ncccc2C(=O)O)nc1C.
What is the InChIKey of 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is HOHDKRSGIOVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S2/c1-3-20-11(17)7-10-8(2)16-14(21-10)22-12-9(13(18)19)5-4-6-15-12/h4-6H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid?
2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxy-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 19066113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).