2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid

C9H10F3N3O4S2 — CID 114449314

IUPAC2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1nnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-14-8(20-7)15(3-6(16)17)5-1-2-21(18,19)4-5/h5H,1-4H2,(H,16,17)
InChIKeyZZCFAVMFNMWQKQ-UHFFFAOYSA-N
MW345.32 g/mol
LogP0.63
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid (PubChem CID 114449314) has the molecular formula C9H10F3N3O4S2 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
PubChem CID114449314
Molecular FormulaC9H10F3N3O4S2
Molecular Weight345.32 g/mol
Exact Mass345.01
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
SMILESO=C(O)CN(c1nnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-14-8(20-7)15(3-6(16)17)5-1-2-21(18,19)4-5/h5H,1-4H2,(H,16,17)
InChIKeyZZCFAVMFNMWQKQ-UHFFFAOYSA-N
XLogP0.63
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 114449317
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 64587954
2-[(1,1-dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-[(1,1-dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
4-N-ethyl-4-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]cyclohexane-1,4-diamine
CID 114449952
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid (CID 114449314) is 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid is O=C(O)CN(c1nnc(C(F)(F)F)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid?
The InChIKey is ZZCFAVMFNMWQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4S2/c10-9(11,12)7-13-14-8(20-7)15(3-6(16)17)5-1-2-21(18,19)4-5/h5H,1-4H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid is sourced from PubChem (CID 114449314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).