About (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 3094704) has the molecular formula C25H21N3O3S2
and a molecular weight of 475.60 g/mol. Its IUPAC name is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one |
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| PubChem CID | 3094704 |
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| Molecular Formula | C25H21N3O3S2 |
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| Molecular Weight | 475.60 g/mol |
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| Exact Mass | 475.10 |
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| IUPAC Name | (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one |
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| SMILES | COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccccc2)cc1 |
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| InChI | InChI=1S/C25H21N3O3S2/c1-27-20-15-19(31-3)13-14-21(20)32-24(27)22-23(29)28(17-7-5-4-6-8-17)25(33-22)26-16-9-11-18(30-2)12-10-16/h4-15H,1-3H3/b24-22-,26-25- |
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| InChIKey | YNZDRVPPOPCQJS-SLJQUXCSSA-N |
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| XLogP | 5.88 |
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| TPSA | 54.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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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 | 475.60 |
| LogP ≤ 5 | 5.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one (CID 3094704) is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is COc1ccc(/N=C2\S/C(=C3\Sc4ccc(OC)cc4N3C)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is YNZDRVPPOPCQJS-SLJQUXCSSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-27-20-15-19(31-3)13-14-21(20)32-24(27)22-23(29)28(17-7-5-4-6-8-17)25(33-22)26-16-9-11-18(30-2)12-10-16/h4-15H,1-3H3/b24-22-,26-25-.
What are the key properties of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 475.60 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).