About 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4710378) has the molecular formula C31H19ClN4O3S
and a molecular weight of 563.04 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
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| PubChem CID | 4710378 |
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| Molecular Formula | C31H19ClN4O3S |
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| Molecular Weight | 563.04 g/mol |
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| Exact Mass | 562.09 |
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| IUPAC Name | 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile |
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| SMILES | COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 |
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| InChI | InChI=1S/C31H19ClN4O3S/c1-38-25-10-7-19(8-11-25)29-22(17-36(35-29)24-5-3-2-4-6-24)13-21(16-33)30-34-27(18-40-30)26-15-20-14-23(32)9-12-28(20)39-31(26)37/h2-15,17-18H,1H3 |
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| InChIKey | ODNMCVXTJWXJLC-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 93.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 563.04 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4710378) is 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is ODNMCVXTJWXJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19ClN4O3S/c1-38-25-10-7-19(8-11-25)29-22(17-36(35-29)24-5-3-2-4-6-24)13-21(16-33)30-34-27(18-40-30)26-15-20-14-23(32)9-12-28(20)39-31(26)37/h2-15,17-18H,1H3.
What are the key properties of 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 563.04 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4710378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).