5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid

C20H20N2O4S2 — CID 162757225

IUPAC5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid
SMILESCc1nc(COC2CCCCO2)sc1-c1cccc(-c2cc(C(=O)O)cs2)n1
InChIInChI=1S/C20H20N2O4S2/c1-12-19(28-17(21-12)10-26-18-7-2-3-8-25-18)15-6-4-5-14(22-15)16-9-13(11-27-16)20(23)24/h4-6,9,11,18H,2-3,7-8,10H2,1H3,(H,23,24)
InChIKeyJZSOQGZUQOUOLZ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.98
Rot. Bonds6

About 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid

5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid (PubChem CID 162757225) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid
PubChem CID162757225
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC Name5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid
SMILESCc1nc(COC2CCCCO2)sc1-c1cccc(-c2cc(C(=O)O)cs2)n1
InChIInChI=1S/C20H20N2O4S2/c1-12-19(28-17(21-12)10-26-18-7-2-3-8-25-18)15-6-4-5-14(22-15)16-9-13(11-27-16)20(23)24/h4-6,9,11,18H,2-3,7-8,10H2,1H3,(H,23,24)
InChIKeyJZSOQGZUQOUOLZ-UHFFFAOYSA-N
XLogP4.98
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid (CID 162757225) is 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid is Cc1nc(COC2CCCCO2)sc1-c1cccc(-c2cc(C(=O)O)cs2)n1.
What is the InChIKey of 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid?
The InChIKey is JZSOQGZUQOUOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-12-19(28-17(21-12)10-26-18-7-2-3-8-25-18)15-6-4-5-14(22-15)16-9-13(11-27-16)20(23)24/h4-6,9,11,18H,2-3,7-8,10H2,1H3,(H,23,24).
What are the key properties of 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid?
5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid has a molecular weight of 416.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-methyl-2-(oxan-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 162757225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).