2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C12H12ClN3O2S2 — CID 80664564

IUPAC2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(Cl)nc(CSc2nc(C)c(CC(=O)O)s2)n1
InChIInChI=1S/C12H12ClN3O2S2/c1-6-3-9(13)16-10(14-6)5-19-12-15-7(2)8(20-12)4-11(17)18/h3H,4-5H2,1-2H3,(H,17,18)
InChIKeyXYUYKYZOMKYBLB-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.12
Rot. Bonds5

About 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 80664564) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID80664564
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC Name2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(Cl)nc(CSc2nc(C)c(CC(=O)O)s2)n1
InChIInChI=1S/C12H12ClN3O2S2/c1-6-3-9(13)16-10(14-6)5-19-12-15-7(2)8(20-12)4-11(17)18/h3H,4-5H2,1-2H3,(H,17,18)
InChIKeyXYUYKYZOMKYBLB-UHFFFAOYSA-N
XLogP3.12
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 80664564) is 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1cc(Cl)nc(CSc2nc(C)c(CC(=O)O)s2)n1.
What is the InChIKey of 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is XYUYKYZOMKYBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c1-6-3-9(13)16-10(14-6)5-19-12-15-7(2)8(20-12)4-11(17)18/h3H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 329.83 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 80664564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).