5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

C13H11F3N2O5S2 — CID 174798125

IUPAC5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(CCc1cccc(C(F)(F)F)c1)S(=O)(=O)O
InChIInChI=1S/C13H11F3N2O5S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-18(25(21,22)23)11-10(12(19)20)17-7-24-11/h1-3,6-7H,4-5H2,(H,19,20)(H,21,22,23)
InChIKeyRMJSHSMDFKAJBB-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.71
Rot. Bonds6

About 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid

5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 174798125) has the molecular formula C13H11F3N2O5S2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID174798125
Molecular FormulaC13H11F3N2O5S2
Molecular Weight396.37 g/mol
Exact Mass396.01
IUPAC Name5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1N(CCc1cccc(C(F)(F)F)c1)S(=O)(=O)O
InChIInChI=1S/C13H11F3N2O5S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-18(25(21,22)23)11-10(12(19)20)17-7-24-11/h1-3,6-7H,4-5H2,(H,19,20)(H,21,22,23)
InChIKeyRMJSHSMDFKAJBB-UHFFFAOYSA-N
XLogP2.71
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl-sulfoamino]-1,3-thiazole-4-carboxylic acid
CID 174798091
3-aminopropyl-[2-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid;hydrochloride
CID 66611801
5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-1,3-thiazole-4-carboxylic acid
CID 86567415
2-[3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 115047089
sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
CID 134860445
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
4,4,4-trifluoro-3-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]but-2-ene-2-sulfonic acid
CID 141497500
N-(1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 71967960
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
2-[methylsulfonyl(2-phenylethyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7354154

Frequently Asked Questions

What is the IUPAC name of 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid (CID 174798125) is 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1N(CCc1cccc(C(F)(F)F)c1)S(=O)(=O)O.
What is the InChIKey of 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RMJSHSMDFKAJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O5S2/c14-13(15,16)9-3-1-2-8(6-9)4-5-18(25(21,22)23)11-10(12(19)20)17-7-24-11/h1-3,6-7H,4-5H2,(H,19,20)(H,21,22,23).
What are the key properties of 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid?
5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[sulfo-[2-[3-(trifluoromethyl)phenyl]ethyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 174798125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).