2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H11Cl2NO2S2 — CID 29080549

IUPAC2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2c(Cl)cccc2Cl)sc1CC(=O)O
InChIInChI=1S/C13H11Cl2NO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyPEYSQNFDVQXXQN-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 29080549) has the molecular formula C13H11Cl2NO2S2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID29080549
Molecular FormulaC13H11Cl2NO2S2
Molecular Weight348.28 g/mol
Exact Mass346.96
IUPAC Name2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2c(Cl)cccc2Cl)sc1CC(=O)O
InChIInChI=1S/C13H11Cl2NO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyPEYSQNFDVQXXQN-UHFFFAOYSA-N
XLogP4.68
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114929988
2-[2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[2-[(2-fluoro-3-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 104791242
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[4-methyl-2-(phenylmethoxymethylsulfanyl)-1,3-thiazol-5-yl]acetic acid
CID 102939372
2-[2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29293504
2-[4-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-5-yl]acetic acid
CID 28782193
2-[2-(3-chloro-2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 64661888
2-[2-[(3-chloro-2-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82802807
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114084104

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 29080549) is 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2c(Cl)cccc2Cl)sc1CC(=O)O.
What is the InChIKey of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is PEYSQNFDVQXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S2/c1-7-11(5-12(17)18)20-13(16-7)19-6-8-9(14)3-2-4-10(8)15/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 348.28 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 29080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).