(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

C24H19Cl3N4O2S — CID 136620354

IUPAC(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3cc(Cl)cc(Cl)c3)nc2-c2ccc(Cl)[nH]2)N1CCc1ccc(O)cc1
InChIInChI=1S/C24H19Cl3N4O2S/c25-15-9-16(26)11-17(10-15)31-12-19(23(29-31)20-5-6-21(27)28-20)24-30(22(33)13-34-24)8-7-14-1-3-18(32)4-2-14/h1-6,9-12,24,28,32H,7-8,13H2/t24-/m1/s1
InChIKeyDMNODMSRSHEHET-XMMPIXPASA-N
MW533.87 g/mol
LogP6.35
Rot. Bonds6

About (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one

(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 136620354) has the molecular formula C24H19Cl3N4O2S and a molecular weight of 533.87 g/mol. Its IUPAC name is (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
PubChem CID136620354
Molecular FormulaC24H19Cl3N4O2S
Molecular Weight533.87 g/mol
Exact Mass532.03
IUPAC Name(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
SMILESO=C1CS[C@H](c2cn(-c3cc(Cl)cc(Cl)c3)nc2-c2ccc(Cl)[nH]2)N1CCc1ccc(O)cc1
InChIInChI=1S/C24H19Cl3N4O2S/c25-15-9-16(26)11-17(10-15)31-12-19(23(29-31)20-5-6-21(27)28-20)24-30(22(33)13-34-24)8-7-14-1-3-18(32)4-2-14/h1-6,9-12,24,28,32H,7-8,13H2/t24-/m1/s1
InChIKeyDMNODMSRSHEHET-XMMPIXPASA-N
XLogP6.35
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.87
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 136620354) is (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is O=C1CS[C@H](c2cn(-c3cc(Cl)cc(Cl)c3)nc2-c2ccc(Cl)[nH]2)N1CCc1ccc(O)cc1.
What is the InChIKey of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is DMNODMSRSHEHET-XMMPIXPASA-N. The full InChI is InChI=1S/C24H19Cl3N4O2S/c25-15-9-16(26)11-17(10-15)31-12-19(23(29-31)20-5-6-21(27)28-20)24-30(22(33)13-34-24)8-7-14-1-3-18(32)4-2-14/h1-6,9-12,24,28,32H,7-8,13H2/t24-/m1/s1.
What are the key properties of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 533.87 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3,5-dichlorophenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136620354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).