2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

C11H13N3O2S2 — CID 114128574

IUPAC2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ncc(C)s2)c(SCC(=O)O)n1
InChIInChI=1S/C11H13N3O2S2/c1-7-4-14(5-9-12-3-8(2)18-9)11(13-7)17-6-10(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyATWKTDUGXLLKOJ-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.18
Rot. Bonds5

About 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 114128574) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID114128574
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(Cc2ncc(C)s2)c(SCC(=O)O)n1
InChIInChI=1S/C11H13N3O2S2/c1-7-4-14(5-9-12-3-8(2)18-9)11(13-7)17-6-10(15)16/h3-4H,5-6H2,1-2H3,(H,15,16)
InChIKeyATWKTDUGXLLKOJ-UHFFFAOYSA-N
XLogP2.18
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-ethyl-4-[(5-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114128149
2-[1-[(2-ethylphenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343616
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[4-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81336473
2-[1-[(2-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336596
2-[1-[(2-bromophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337072
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[1-[(3-chloro-4-fluorophenyl)methyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337097

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 114128574) is 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1cn(Cc2ncc(C)s2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is ATWKTDUGXLLKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7-4-14(5-9-12-3-8(2)18-9)11(13-7)17-6-10(15)16/h3-4H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 283.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114128574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).