2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide

C22H22ClF3IN3O2S — CID 162457284

IUPAC2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.[I-]
InChIInChI=1S/C22H22ClF3N3O2S.HI/c1-29(2,3)10-11-31-21(30)28(18-9-5-7-16(13-18)22(24,25)26)20-27-19(14-32-20)15-6-4-8-17(23)12-15;/h4-9,12-14H,10-11H2,1-3H3;1H/q+1;/p-1
InChIKeyCCEAZRJVNXASQM-UHFFFAOYSA-M
MW611.86 g/mol
LogP3.47
Rot. Bonds6

About 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide

2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide (PubChem CID 162457284) has the molecular formula C22H22ClF3IN3O2S and a molecular weight of 611.86 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
PubChem CID162457284
Molecular FormulaC22H22ClF3IN3O2S
Molecular Weight611.86 g/mol
Exact Mass611.01
IUPAC Name2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCOC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.[I-]
InChIInChI=1S/C22H22ClF3N3O2S.HI/c1-29(2,3)10-11-31-21(30)28(18-9-5-7-16(13-18)22(24,25)26)20-27-19(14-32-20)15-6-4-8-17(23)12-15;/h4-9,12-14H,10-11H2,1-3H3;1H/q+1;/p-1
InChIKeyCCEAZRJVNXASQM-UHFFFAOYSA-M
XLogP3.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.86
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-4-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 160920630
CID 159415996
CID 159415996
(4-pyridin-4-yl-1,3-thiazol-2-yl)-[3-(trifluoromethyl)phenyl]carbamic acid
CID 154485820
2-aminoethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051144
trimethyl-[2-[[3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenyl]carbamoyloxy]ethyl]azanium
CID 156518224
tert-butyl N-[4-(5-aminooxy-2-fluorophenyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]carbamate
CID 160967673
5-(dimethylamino)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 157240234
2-(4-methylpiperazin-1-yl)ethyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051085
3-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518345
3-(2-bromoethyl)-1-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518264
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 16539820
3-(2-aminopropanoylamino)propyl N-[4-(3-chlorophenyl)pyrimidin-2-yl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 71051049

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide?
The IUPAC name of 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide (CID 162457284) is 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide?
The canonical SMILES for 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide is C[N+](C)(C)CCOC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(-c2cccc(Cl)c2)cs1.[I-].
What is the InChIKey of 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide?
The InChIKey is CCEAZRJVNXASQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClF3N3O2S.HI/c1-29(2,3)10-11-31-21(30)28(18-9-5-7-16(13-18)22(24,25)26)20-27-19(14-32-20)15-6-4-8-17(23)12-15;/h4-9,12-14H,10-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide?
2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide has a molecular weight of 611.86 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]oxyethyl-trimethylazanium iodide is sourced from PubChem (CID 162457284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).