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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Related Compounds

2-(4-methyl-2-pent-3-ynylsulfanyl-1,3-thiazol-5-yl)acetic acid
CID 104804187
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[2-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 79629848
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[4-methyl-2-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43352602
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43110631
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[4-methyl-2-(2-pyridin-2-ylethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 60890315

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).