About (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one
(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (PubChem CID 136620372) has the molecular formula C25H23ClN4O2S
and a molecular weight of 479.01 g/mol. Its IUPAC name is (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)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-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one |
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| PubChem CID | 136620372 |
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| Molecular Formula | C25H23ClN4O2S |
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| Molecular Weight | 479.01 g/mol |
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| Exact Mass | 478.12 |
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| IUPAC Name | (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one |
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| SMILES | Cc1cccc(-n2cc([C@H]3SCC(=O)N3CCc3ccc(O)cc3)c(-c3ccc(Cl)[nH]3)n2)c1 |
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| InChI | InChI=1S/C25H23ClN4O2S/c1-16-3-2-4-18(13-16)30-14-20(24(28-30)21-9-10-22(26)27-21)25-29(23(32)15-33-25)12-11-17-5-7-19(31)8-6-17/h2-10,13-14,25,27,31H,11-12,15H2,1H3/t25-/m1/s1 |
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| InChIKey | WKOGZJCALFHBFH-RUZDIDTESA-N |
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| XLogP | 5.35 |
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| TPSA | 74.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.01 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)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-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one (CID 136620372) is (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)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-methylphenyl)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-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is Cc1cccc(-n2cc([C@H]3SCC(=O)N3CCc3ccc(O)cc3)c(-c3ccc(Cl)[nH]3)n2)c1.
What is the InChIKey of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
The InChIKey is WKOGZJCALFHBFH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-16-3-2-4-18(13-16)30-14-20(24(28-30)21-9-10-22(26)27-21)25-29(23(32)15-33-25)12-11-17-5-7-19(31)8-6-17/h2-10,13-14,25,27,31H,11-12,15H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one?
(2R)-2-[3-(5-chloro-1H-pyrrol-2-yl)-1-(3-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one has a molecular weight of 479.01 g/mol, XLogP of 5.35, 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-methylphenyl)pyrazol-4-yl]-3-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).