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

C11H13N3O2S2 — CID 81336812

IUPAC2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1csc(Cn2c(C)cnc2SCC(=O)O)n1
InChIInChI=1S/C11H13N3O2S2/c1-7-5-17-9(13-7)4-14-8(2)3-12-11(14)18-6-10(15)16/h3,5H,4,6H2,1-2H3,(H,15,16)
InChIKeyOPJVRJKNWSPISC-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.18
Rot. Bonds5

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

2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81336812) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81336812
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Name2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1csc(Cn2c(C)cnc2SCC(=O)O)n1
InChIInChI=1S/C11H13N3O2S2/c1-7-5-17-9(13-7)4-14-8(2)3-12-11(14)18-6-10(15)16/h3,5H,4,6H2,1-2H3,(H,15,16)
InChIKeyOPJVRJKNWSPISC-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-[[4-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62896373
2-[5-methyl-1-[(6-methyl-3-pyridinyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337181
2-[1-[(4-methoxyphenyl)methyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337196
2-[5-methyl-1-[(1-methylpyrazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 82873043
2-[[5-ethyl-4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 63240226
2-[5-methyl-1-(2-pyrazol-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337647
2-[1-[2-(carbamoylamino)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 83114817
2-[1-(4-methoxybutyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336993
2-[5-methyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336575
2-[1-(3-ethoxy-3-oxopropyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337247
2-[1-[2-(2-methoxyethoxy)ethyl]-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336818
2-[5-methyl-1-(2-piperidin-1-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 81337239

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid (CID 81336812) is 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is Cc1csc(Cn2c(C)cnc2SCC(=O)O)n1.
What is the InChIKey of 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is OPJVRJKNWSPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-7-5-17-9(13-7)4-14-8(2)3-12-11(14)18-6-10(15)16/h3,5H,4,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[(4-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-[5-methyl-1-[(4-methyl-1,3-thiazol-2-yl)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81336812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).