4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid

C12H16F2N2O3S2 — CID 167785537

IUPAC4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid
SMILESCc1nc(SC(F)F)sc1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H16F2N2O3S2/c1-7-8(20-12(15-7)21-11(13)14)6-9(17)16(2)5-3-4-10(18)19/h11H,3-6H2,1-2H3,(H,18,19)
InChIKeyAZBPGEVQXPGELM-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.63
Rot. Bonds8

About 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid

4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid (PubChem CID 167785537) has the molecular formula C12H16F2N2O3S2 and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid
PubChem CID167785537
Molecular FormulaC12H16F2N2O3S2
Molecular Weight338.40 g/mol
Exact Mass338.06
IUPAC Name4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid
SMILESCc1nc(SC(F)F)sc1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H16F2N2O3S2/c1-7-8(20-12(15-7)21-11(13)14)6-9(17)16(2)5-3-4-10(18)19/h11H,3-6H2,1-2H3,(H,18,19)
InChIKeyAZBPGEVQXPGELM-UHFFFAOYSA-N
XLogP2.63
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]amino]cyclobutane-1-carboxylic acid
CID 166317213
2-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155056
3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155079
4-[methyl-[2-(3-methyl-1,2-oxazol-4-yl)acetyl]amino]butanoic acid
CID 110836962
4-[[2-(3,5-dimethylphenyl)acetyl]-methylamino]butanoic acid
CID 110834563
4-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-methylamino]butanoic acid
CID 62794653
2-[2-(iodomethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 70518269
4-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 83893330
4-[[2-(4-hydroxyphenyl)acetyl]-methylamino]butanoic acid
CID 43329651
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389
2-[4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 43169938
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid (CID 167785537) is 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid is Cc1nc(SC(F)F)sc1CC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid?
The InChIKey is AZBPGEVQXPGELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S2/c1-7-8(20-12(15-7)21-11(13)14)6-9(17)16(2)5-3-4-10(18)19/h11H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid?
4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid has a molecular weight of 338.40 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 167785537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).