5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid

C13H11F3N4O5S2 — CID 137428926

IUPAC5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
SMILESNCC(=O)Nc1ccc(S(=O)Nc2scnc2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C13H11F3N4O5S2/c14-13(15,16)25-8-3-6(1-2-7(8)19-9(21)4-17)27(24)20-11-10(12(22)23)18-5-26-11/h1-3,5,20H,4,17H2,(H,19,21)(H,22,23)
InChIKeyLEHJQPVRENYSSV-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.77
Rot. Bonds7

About 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid

5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 137428926) has the molecular formula C13H11F3N4O5S2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID137428926
Molecular FormulaC13H11F3N4O5S2
Molecular Weight424.38 g/mol
Exact Mass424.01
IUPAC Name5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
SMILESNCC(=O)Nc1ccc(S(=O)Nc2scnc2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C13H11F3N4O5S2/c14-13(15,16)25-8-3-6(1-2-7(8)19-9(21)4-17)27(24)20-11-10(12(22)23)18-5-26-11/h1-3,5,20H,4,17H2,(H,19,21)(H,22,23)
InChIKeyLEHJQPVRENYSSV-UHFFFAOYSA-N
XLogP1.77
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[3-fluoro-4-(methylamino)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid
CID 137436838
5-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxylic acid
CID 64630070
2-amino-N-[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]acetamide
CID 119324701
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
N-[2-[(2-aminoacetyl)amino]-4-fluorophenyl]-2,2,2-trifluoroacetamide
CID 39184054
N-[4-chloro-2-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 2741510
5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510431
6-(aminomethyl)-5-hydroxy-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 118819823
5-amino-6-(aminomethyl)-3-(trifluoromethoxy)pyridine-2-carboxylic acid
CID 133085890
3-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]hexanamide
CID 103193341
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-amino-N-[4-bromo-2-(trifluoromethoxy)phenyl]-2-ethylbutanamide
CID 103193350

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid (CID 137428926) is 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid is NCC(=O)Nc1ccc(S(=O)Nc2scnc2C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LEHJQPVRENYSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O5S2/c14-13(15,16)25-8-3-6(1-2-7(8)19-9(21)4-17)27(24)20-11-10(12(22)23)18-5-26-11/h1-3,5,20H,4,17H2,(H,19,21)(H,22,23).
What are the key properties of 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid?
5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 424.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-aminoacetyl)amino]-3-(trifluoromethoxy)phenyl]sulfinylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137428926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).