About N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine
N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (PubChem CID 91163195) has the molecular formula C29H25N3O2S3
and a molecular weight of 543.74 g/mol. Its IUPAC name is N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.
Molecular Properties
| Compound Name | N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine |
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| PubChem CID | 91163195 |
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| Molecular Formula | C29H25N3O2S3 |
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| Molecular Weight | 543.74 g/mol |
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| Exact Mass | 543.11 |
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| IUPAC Name | N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine |
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| SMILES | C=S(=O)(Nc1cc(-c2sc(-c3ccc(S(C)=O)cc3)nc2-c2cccc(C)c2)ccn1)c1ccccc1 |
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| InChI | InChI=1S/C29H25N3O2S3/c1-20-8-7-9-22(18-20)27-28(35-29(31-27)21-12-14-24(15-13-21)36(2)33)23-16-17-30-26(19-23)32-37(3,34)25-10-5-4-6-11-25/h4-19H,3H2,1-2H3,(H,30,32,34) |
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| InChIKey | OQYCGAJCFCZZMS-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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| TPSA | 71.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.74 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine (CID 91163195) is N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is C=S(=O)(Nc1cc(-c2sc(-c3ccc(S(C)=O)cc3)nc2-c2cccc(C)c2)ccn1)c1ccccc1.
What is the InChIKey of N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
The InChIKey is OQYCGAJCFCZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S3/c1-20-8-7-9-22(18-20)27-28(35-29(31-27)21-12-14-24(15-13-21)36(2)33)23-16-17-30-26(19-23)32-37(3,34)25-10-5-4-6-11-25/h4-19H,3H2,1-2H3,(H,30,32,34).
What are the key properties of N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine?
N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine has a molecular weight of 543.74 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylidene-oxo-phenyl-λ6-sulfanyl)-4-[4-(3-methylphenyl)-2-(4-methylsulfinylphenyl)-1,3-thiazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 91163195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).