[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate

C14H14ClF3N2O4S2 — CID 174509444

IUPAC[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate
SMILESNc1nc(S(=O)(=O)Oc2cc(C(F)(F)F)ccc2Cl)c(CCCCO)s1
InChIInChI=1S/C14H14ClF3N2O4S2/c15-9-5-4-8(14(16,17)18)7-10(9)24-26(22,23)12-11(3-1-2-6-21)25-13(19)20-12/h4-5,7,21H,1-3,6H2,(H2,19,20)
InChIKeyHNRMEYSWQDCONN-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.48
Rot. Bonds7

About [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate

[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate (PubChem CID 174509444) has the molecular formula C14H14ClF3N2O4S2 and a molecular weight of 430.86 g/mol. Its IUPAC name is [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate.

Molecular Properties

Compound Name[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate
PubChem CID174509444
Molecular FormulaC14H14ClF3N2O4S2
Molecular Weight430.86 g/mol
Exact Mass430.00
IUPAC Name[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate
SMILESNc1nc(S(=O)(=O)Oc2cc(C(F)(F)F)ccc2Cl)c(CCCCO)s1
InChIInChI=1S/C14H14ClF3N2O4S2/c15-9-5-4-8(14(16,17)18)7-10(9)24-26(22,23)12-11(3-1-2-6-21)25-13(19)20-12/h4-5,7,21H,1-3,6H2,(H2,19,20)
InChIKeyHNRMEYSWQDCONN-UHFFFAOYSA-N
XLogP3.48
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-chloro-5-(trifluoromethyl)phenyl]sulfanyl-1,3-thiazol-5-yl]butan-1-ol
CID 154167525
ethyl 2-[2-chloro-5-(trifluoromethyl)phenoxy]acetate
CID 83409150
CID 87363082
CID 87363082
1-chloro-2-[(2-methylpropan-2-yl)oxy]-4-(trifluoromethyl)benzene
CID 166607807
3-[2-chloro-4-[[4-(4-hydroxybutyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135961987
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
2-amino-1-fluorosulfonyloxy-4-(trifluoromethyl)benzene
CID 146049346
2-chloro-N-(2-hydroxyethyl)-N-pentyl-5-(trifluoromethyl)benzenesulfonamide
CID 74229500
2-chloro-5-(trifluoromethyl)benzamide;dihydrochloride
CID 22563834
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 115902653
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 23614487

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate?
The IUPAC name of [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate (CID 174509444) is [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate.
What is the SMILES notation for [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate?
The canonical SMILES for [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate is Nc1nc(S(=O)(=O)Oc2cc(C(F)(F)F)ccc2Cl)c(CCCCO)s1.
What is the InChIKey of [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate?
The InChIKey is HNRMEYSWQDCONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O4S2/c15-9-5-4-8(14(16,17)18)7-10(9)24-26(22,23)12-11(3-1-2-6-21)25-13(19)20-12/h4-5,7,21H,1-3,6H2,(H2,19,20).
What are the key properties of [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate?
[2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate has a molecular weight of 430.86 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(trifluoromethyl)phenyl] 2-amino-5-(4-hydroxybutyl)-1,3-thiazole-4-sulfonate is sourced from PubChem (CID 174509444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).