2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid

C7H8INO2S2 — CID 70518269

IUPAC2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCI)sc1CC(=O)O
InChIInChI=1S/C7H8INO2S2/c1-4-5(2-6(10)11)13-7(9-4)12-3-8/h2-3H2,1H3,(H,10,11)
InChIKeyOAZULGNDAJWISW-UHFFFAOYSA-N
MW329.18 g/mol
LogP2.56
Rot. Bonds4

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

2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 70518269) has the molecular formula C7H8INO2S2 and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID70518269
Molecular FormulaC7H8INO2S2
Molecular Weight329.18 g/mol
Exact Mass328.90
IUPAC Name2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCI)sc1CC(=O)O
InChIInChI=1S/C7H8INO2S2/c1-4-5(2-6(10)11)13-7(9-4)12-3-8/h2-3H2,1H3,(H,10,11)
InChIKeyOAZULGNDAJWISW-UHFFFAOYSA-N
XLogP2.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 70518269) is 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCI)sc1CC(=O)O.
What is the InChIKey of 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is OAZULGNDAJWISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8INO2S2/c1-4-5(2-6(10)11)13-7(9-4)12-3-8/h2-3H2,1H3,(H,10,11).
What are the key properties of 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 329.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 70518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).