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

C11H11F2N3O2S2 — CID 43144077

IUPAC2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nccn2C(F)F)sc1CC(=O)O
InChIInChI=1S/C11H11F2N3O2S2/c1-6-7(4-9(17)18)20-11(15-6)19-5-8-14-2-3-16(8)10(12)13/h2-3,10H,4-5H2,1H3,(H,17,18)
InChIKeyCDKYPFYDJSUXFX-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.96
Rot. Bonds6

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

2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 43144077) has the molecular formula C11H11F2N3O2S2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID43144077
Molecular FormulaC11H11F2N3O2S2
Molecular Weight319.36 g/mol
Exact Mass319.03
IUPAC Name2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1nc(SCc2nccn2C(F)F)sc1CC(=O)O
InChIInChI=1S/C11H11F2N3O2S2/c1-6-7(4-9(17)18)20-11(15-6)19-5-8-14-2-3-16(8)10(12)13/h2-3,10H,4-5H2,1H3,(H,17,18)
InChIKeyCDKYPFYDJSUXFX-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid with MolForge

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Related Compounds

2-[4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]phenyl]acetic acid
CID 64928160
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79150013
2-[2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 105369882
2-[2-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 29080549
2-[2-[(5-fluoro-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 114084104
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-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 80664564
2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 43110631
2-[2-(4-ethyl-3-oxopyrazin-2-yl)sulfanyl-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 62939638

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 43144077) is 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is Cc1nc(SCc2nccn2C(F)F)sc1CC(=O)O.
What is the InChIKey of 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is CDKYPFYDJSUXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O2S2/c1-6-7(4-9(17)18)20-11(15-6)19-5-8-14-2-3-16(8)10(12)13/h2-3,10H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 43144077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).