(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

C24H21FN4O2S — CID 135416337

IUPAC(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cn(-c3ccc(F)cc3)nc2-c2ccc[nH]2)N1CCc1ccc(O)cc1
InChIInChI=1S/C24H21FN4O2S/c25-17-5-7-18(8-6-17)29-14-20(23(27-29)21-2-1-12-26-21)24-28(22(31)15-32-24)13-11-16-3-9-19(30)10-4-16/h1-10,12,14,24,26,30H,11,13,15H2/t24-/m0/s1
InChIKeyLGORPGKXEPLOJS-DEOSSOPVSA-N
MW448.52 g/mol
LogP4.53
Rot. Bonds6

About (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 135416337) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID135416337
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@@H](c2cn(-c3ccc(F)cc3)nc2-c2ccc[nH]2)N1CCc1ccc(O)cc1
InChIInChI=1S/C24H21FN4O2S/c25-17-5-7-18(8-6-17)29-14-20(23(27-29)21-2-1-12-26-21)24-28(22(31)15-32-24)13-11-16-3-9-19(30)10-4-16/h1-10,12,14,24,26,30H,11,13,15H2/t24-/m0/s1
InChIKeyLGORPGKXEPLOJS-DEOSSOPVSA-N
XLogP4.53
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 135416337) is (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is O=C1CS[C@@H](c2cn(-c3ccc(F)cc3)nc2-c2ccc[nH]2)N1CCc1ccc(O)cc1.
What is the InChIKey of (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is LGORPGKXEPLOJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c25-17-5-7-18(8-6-17)29-14-20(23(27-29)21-2-1-12-26-21)24-28(22(31)15-32-24)13-11-16-3-9-19(30)10-4-16/h1-10,12,14,24,26,30H,11,13,15H2/t24-/m0/s1.
What are the key properties of (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
(2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 448.52 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-fluorophenyl)-3-(1H-pyrrol-2-yl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).