2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid

C11H11Cl3N2O6S — CID 19417687

IUPAC2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1)C(=O)O
InChIInChI=1S/C11H11Cl3N2O6S/c12-11(13,14)4-22-10(21)16-9-15-6(3-23-9)1-5(8(19)20)2-7(17)18/h3,5H,1-2,4H2,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyOOHGXUMTTALTKW-UHFFFAOYSA-N
MW405.64 g/mol
LogP2.78
Rot. Bonds7

About 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid

2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid (PubChem CID 19417687) has the molecular formula C11H11Cl3N2O6S and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid
PubChem CID19417687
Molecular FormulaC11H11Cl3N2O6S
Molecular Weight405.64 g/mol
Exact Mass403.94
IUPAC Name2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid
SMILESO=C(O)CC(Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1)C(=O)O
InChIInChI=1S/C11H11Cl3N2O6S/c12-11(13,14)4-22-10(21)16-9-15-6(3-23-9)1-5(8(19)20)2-7(17)18/h3,5H,1-2,4H2,(H,17,18)(H,19,20)(H,15,16,21)
InChIKeyOOHGXUMTTALTKW-UHFFFAOYSA-N
XLogP2.78
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,2,2-Trifluoroethoxycarbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656087
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
CID 18977252
2-[(2-Amino-1,3-thiazol-4-yl)methyl]butanedioic acid
CID 18977257
2(R)-{{2-[(2,2,2-trichloroethoxy)carbonylamino]-4-thiazolyl}methyl}butanedioic acid
CID 22863078
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-4-oxobutanoic acid
CID 53784235
2-[[2-(2,2,2-Trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanoic acid
CID 88126021
5-[2-(2,2,2-Trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]pentanoic acid
CID 88126022
4-[(2-Methylpropan-2-yl)oxy]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]-4-oxobutanoic acid
CID 88263323
2-[(2-Amino-1,3-thiazol-4-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88263470
(2R)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 88263472
racemic 2(R,S)-{(2-(1,1-dimethylethyloxycarbonyl)amino-4-thiazolyl)-methyl}-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester
CID 88263575
4-O-tert-butyl 1-O-methyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate
CID 88263576

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid?
The IUPAC name of 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid (CID 19417687) is 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid?
The canonical SMILES for 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid is O=C(O)CC(Cc1csc(NC(=O)OCC(Cl)(Cl)Cl)n1)C(=O)O.
What is the InChIKey of 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid?
The InChIKey is OOHGXUMTTALTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2O6S/c12-11(13,14)4-22-10(21)16-9-15-6(3-23-9)1-5(8(19)20)2-7(17)18/h3,5H,1-2,4H2,(H,17,18)(H,19,20)(H,15,16,21).
What are the key properties of 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid?
2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid has a molecular weight of 405.64 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]methyl]butanedioic acid is sourced from PubChem (CID 19417687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).