About (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 6176284) has the molecular formula C27H19ClN4OS2
and a molecular weight of 515.06 g/mol. Its IUPAC name is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 6176284 |
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| Molecular Formula | C27H19ClN4OS2 |
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| Molecular Weight | 515.06 g/mol |
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| Exact Mass | 514.07 |
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| IUPAC Name | (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one |
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| SMILES | Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc3ncccc23)c1 |
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| InChI | InChI=1S/C27H19ClN4OS2/c1-16-6-3-7-18(14-16)32-25(33)24(26-31(2)22-15-17(28)11-12-23(22)34-26)35-27(32)30-21-10-4-9-20-19(21)8-5-13-29-20/h3-15H,1-2H3/b26-24-,30-27- |
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| InChIKey | RTCDFTWVMBTMKR-SSEVLGFUSA-N |
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| XLogP | 7.38 |
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| TPSA | 48.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.06 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 6176284) is (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)/C(=C3/Sc4ccc(Cl)cc4N3C)S/C2=N\c2cccc3ncccc23)c1.
What is the InChIKey of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The InChIKey is RTCDFTWVMBTMKR-SSEVLGFUSA-N. The full InChI is InChI=1S/C27H19ClN4OS2/c1-16-6-3-7-18(14-16)32-25(33)24(26-31(2)22-15-17(28)11-12-23(22)34-26)35-27(32)30-21-10-4-9-20-19(21)8-5-13-29-20/h3-15H,1-2H3/b26-24-,30-27-.
What are the key properties of (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
(5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one has a molecular weight of 515.06 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6176284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).