4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid

C19H14N4O3S2 — CID 162757037

IUPAC4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C19H14N4O3S2/c1-11-16(28-15(22-11)9-26-19-20-7-2-8-21-19)17-23-14(10-27-17)12-3-5-13(6-4-12)18(24)25/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyONYVMKRAEMDXJP-UHFFFAOYSA-N
MW410.48 g/mol
LogP4.31
Rot. Bonds6

About 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid

4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 162757037) has the molecular formula C19H14N4O3S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID162757037
Molecular FormulaC19H14N4O3S2
Molecular Weight410.48 g/mol
Exact Mass410.05
IUPAC Name4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1nc(-c2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C19H14N4O3S2/c1-11-16(28-15(22-11)9-26-19-20-7-2-8-21-19)17-23-14(10-27-17)12-3-5-13(6-4-12)18(24)25/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyONYVMKRAEMDXJP-UHFFFAOYSA-N
XLogP4.31
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid (CID 162757037) is 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid is Cc1nc(COc2ncccn2)sc1-c1nc(-c2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is ONYVMKRAEMDXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3S2/c1-11-16(28-15(22-11)9-26-19-20-7-2-8-21-19)17-23-14(10-27-17)12-3-5-13(6-4-12)18(24)25/h2-8,10H,9H2,1H3,(H,24,25).
What are the key properties of 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid?
4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 410.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 162757037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).