About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (PubChem CID 173176127) has the molecular formula C25H24N6OS
and a molecular weight of 456.58 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
Molecular Properties
| Compound Name | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile |
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| PubChem CID | 173176127 |
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| Molecular Formula | C25H24N6OS |
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| Molecular Weight | 456.58 g/mol |
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| Exact Mass | 456.17 |
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| IUPAC Name | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile |
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| SMILES | N#C/C(=C1/Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1 |
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| InChI | InChI=1S/C25H24N6OS/c26-15-20(24-29-22-3-1-2-4-23(22)33-24)21-9-10-28-25(30-21)32-17-19-7-5-18(6-8-19)16-31-13-11-27-12-14-31/h1-10,27,29H,11-14,16-17H2/b24-20+ |
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| InChIKey | YUYHNOZOXALHSF-HIXSDJFHSA-N |
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| XLogP | 3.87 |
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| TPSA | 86.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.58 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile (CID 173176127) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(OCc2ccc(CN3CCNCC3)cc2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
The InChIKey is YUYHNOZOXALHSF-HIXSDJFHSA-N. The full InChI is InChI=1S/C25H24N6OS/c26-15-20(24-29-22-3-1-2-4-23(22)33-24)21-9-10-28-25(30-21)32-17-19-7-5-18(6-8-19)16-31-13-11-27-12-14-31/h1-10,27,29H,11-14,16-17H2/b24-20+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile has a molecular weight of 456.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[[4-(piperazin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 173176127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).