2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C10H11N3O2S2 — CID 66139510

IUPAC2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCn1cncc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H11N3O2S2/c1-13-6-11-3-8(13)5-17-10-12-7(4-16-10)2-9(14)15/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeySSDAOBBUOPFIDL-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.80
Rot. Bonds5

About 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 66139510) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID66139510
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCn1cncc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C10H11N3O2S2/c1-13-6-11-3-8(13)5-17-10-12-7(4-16-10)2-9(14)15/h3-4,6H,2,5H2,1H3,(H,14,15)
InChIKeySSDAOBBUOPFIDL-UHFFFAOYSA-N
XLogP1.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3-methylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
CID 66119112
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
2-[2-(furan-3-ylmethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
CID 83171581
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-(2-ethyl-2-hydroxybutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491433
2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
2-[2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 60708872
2-[2-(3-propylimidazol-4-yl)-1,3-thiazol-4-yl]acetic acid
CID 66141275
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-[2-[2-(tert-butylcarbamoylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 45395373
2-[2-[2-(3-methoxypropoxy)ethylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 103177430

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 66139510) is 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is Cn1cncc1CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is SSDAOBBUOPFIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-13-6-11-3-8(13)5-17-10-12-7(4-16-10)2-9(14)15/h3-4,6H,2,5H2,1H3,(H,14,15).
What are the key properties of 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 269.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylimidazol-4-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 66139510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).