3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid

C12H14F2N2O3S2 — CID 166317213

IUPAC3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(SC(F)F)sc1CC(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C12H14F2N2O3S2/c1-5-8(20-12(15-5)21-11(13)14)4-9(17)16-7-2-6(3-7)10(18)19/h6-7,11H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyYWOSBDWLQLNUHQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.29
Rot. Bonds6

About 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid

3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 166317213) has the molecular formula C12H14F2N2O3S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID166317213
Molecular FormulaC12H14F2N2O3S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1nc(SC(F)F)sc1CC(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C12H14F2N2O3S2/c1-5-8(20-12(15-5)21-11(13)14)4-9(17)16-7-2-6(3-7)10(18)19/h6-7,11H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyYWOSBDWLQLNUHQ-UHFFFAOYSA-N
XLogP2.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid (CID 166317213) is 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid is Cc1nc(SC(F)F)sc1CC(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is YWOSBDWLQLNUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S2/c1-5-8(20-12(15-5)21-11(13)14)4-9(17)16-7-2-6(3-7)10(18)19/h6-7,11H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid?
3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 166317213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).