2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol

C22H22F3N3O3S2 — CID 1252184

IUPAC2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1)N1CCCC1
InChIInChI=1S/C22H22F3N3O3S2/c23-22(24,25)17-4-3-5-18(14-17)26-21-28(12-13-29)20(15-32-21)16-6-8-19(9-7-16)33(30,31)27-10-1-2-11-27/h3-9,14-15,29H,1-2,10-13H2/b26-21-
InChIKeyJHRQXMXXVYCCTE-QLYXXIJNSA-N
MW497.56 g/mol
LogP4.24
Rot. Bonds6

About 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol

2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol (PubChem CID 1252184) has the molecular formula C22H22F3N3O3S2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol
PubChem CID1252184
Molecular FormulaC22H22F3N3O3S2
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1)N1CCCC1
InChIInChI=1S/C22H22F3N3O3S2/c23-22(24,25)17-4-3-5-18(14-17)26-21-28(12-13-29)20(15-32-21)16-6-8-19(9-7-16)33(30,31)27-10-1-2-11-27/h3-9,14-15,29H,1-2,10-13H2/b26-21-
InChIKeyJHRQXMXXVYCCTE-QLYXXIJNSA-N
XLogP4.24
TPSA74.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

N-[(2Z)-3-butyl-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline
CID 1842443
N-[(2Z)-3-(3-methoxypropyl)-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline
CID 1907990
6-[(2Z)-2-[(4-fluorophenyl)imino]-4-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1,3-thiazol-3(2H)-yl]hexan-1-ol
CID 4434371
N-[(2Z)-3-(2-methylpropyl)-4-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene]aniline
CID 1251774
N-[(2Z)-4-[4-(morpholin-4-ylsulfonyl)phenyl]-3-(prop-2-en-1-yl)-1,3-thiazol-2(3H)-ylidene]aniline
CID 2023284
N,N-diethyl-4-[(2Z)-2-[(4-fluorophenyl)imino]-3-(3-hydroxypropyl)-2,3-dihydro-1,3-thiazol-4-yl]benzenesulfonamide
CID 3249964
4-fluoro-N-(3-isobutyl-4-[4-(4-morpholinylsulfonyl)phenyl]-1,3-thiazol-2(3H)-ylidene)aniline
CID 1042411
3-[(2Z)-2-[(4-fluorophenyl)imino]-4-[4-(morpholin-4-ylsulfonyl)phenyl]-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 3558341
N,N-diethyl-4-[2-[(4-fluorophenyl)imino]-3-(2-hydroxyethyl)-2,3-dihydro-1,3-thiazol-4-yl]benzenesulfonamide
CID 4625130
N,N-diethyl-4-[3-(3-hydroxypropyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
CID 1748089
N-[(2E)-4-[4-(morpholin-4-ylsulfonyl)phenyl]-3-propyl-1,3-thiazol-2(3H)-ylidene]aniline
CID 1923164
3-[(2Z)-2-[(4-chlorophenyl)imino]-4-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1,3-thiazol-3(2H)-yl]propan-1-ol
CID 3486120

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol?
The IUPAC name of 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol (CID 1252184) is 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol.
What is the SMILES notation for 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol?
The canonical SMILES for 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol is O=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1)N1CCCC1.
What is the InChIKey of 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol?
The InChIKey is JHRQXMXXVYCCTE-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H22F3N3O3S2/c23-22(24,25)17-4-3-5-18(14-17)26-21-28(12-13-29)20(15-32-21)16-6-8-19(9-7-16)33(30,31)27-10-1-2-11-27/h3-9,14-15,29H,1-2,10-13H2/b26-21-.
What are the key properties of 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol?
2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol has a molecular weight of 497.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-3-yl]ethanol is sourced from PubChem (CID 1252184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).