4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid

C9H10F2N2O3S — CID 103513399

IUPAC4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C(F)F)n1
InChIInChI=1S/C9H10F2N2O3S/c10-7(11)8(16)13-9-12-5(4-17-9)2-1-3-6(14)15/h4,7H,1-3H2,(H,14,15)(H,12,13,16)
InChIKeySLQYSDVCRXRVKB-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.75
Rot. Bonds6

About 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 103513399) has the molecular formula C9H10F2N2O3S and a molecular weight of 264.25 g/mol. Its IUPAC name is 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID103513399
Molecular FormulaC9H10F2N2O3S
Molecular Weight264.25 g/mol
Exact Mass264.04
IUPAC Name4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)C(F)F)n1
InChIInChI=1S/C9H10F2N2O3S/c10-7(11)8(16)13-9-12-5(4-17-9)2-1-3-6(14)15/h4,7H,1-3H2,(H,14,15)(H,12,13,16)
InChIKeySLQYSDVCRXRVKB-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(2-amino-1,3-thiazol-4-yl)butanoate
CID 21699734
4-(2-Amino-1,3-thiazol-4-yl)butanoic acid
CID 21699743
3-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]propanoic acid
CID 20202774
Methyl 4-[2-(2-[2,2,2-trifluoroethyl]guanidino)thiazol-4-yl]butyrate
CID 20202839
7-Oxo-7-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]heptanoic acid
CID 88223873
4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butanamide
CID 88668025
Methyl 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80210636
Methyl 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80218837
Methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80280993
4-[2-(Difluoromethylsulfonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655645
4-[2-(4,4,4-Trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655742
4-[2-(3,3,3-Trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656083

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid (CID 103513399) is 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)C(F)F)n1.
What is the InChIKey of 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is SLQYSDVCRXRVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O3S/c10-7(11)8(16)13-9-12-5(4-17-9)2-1-3-6(14)15/h4,7H,1-3H2,(H,14,15)(H,12,13,16).
What are the key properties of 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 264.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 103513399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).