About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 11181791) has the molecular formula C21H25N7S
and a molecular weight of 407.55 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
Molecular Properties
| Compound Name | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile |
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| PubChem CID | 11181791 |
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| Molecular Formula | C21H25N7S |
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| Molecular Weight | 407.55 g/mol |
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| Exact Mass | 407.19 |
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| IUPAC Name | (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile |
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| SMILES | CN1CCN(CCCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1 |
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| InChI | InChI=1S/C21H25N7S/c1-27-11-13-28(14-12-27)10-4-8-23-21-24-9-7-17(26-21)16(15-22)20-25-18-5-2-3-6-19(18)29-20/h2-3,5-7,9,25H,4,8,10-14H2,1H3,(H,23,24,26)/b20-16+ |
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| InChIKey | BGZZNMJHBQOPLQ-CAPFRKAQSA-N |
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| XLogP | 2.94 |
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| TPSA | 80.11 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 | 29 |
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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 | 407.55 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 11181791) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is CN1CCN(CCCNc2nccc(/C(C#N)=C3\Nc4ccccc4S3)n2)CC1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is BGZZNMJHBQOPLQ-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H25N7S/c1-27-11-13-28(14-12-27)10-4-8-23-21-24-9-7-17(26-21)16(15-22)20-25-18-5-2-3-6-19(18)29-20/h2-3,5-7,9,25H,4,8,10-14H2,1H3,(H,23,24,26)/b20-16+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 407.55 g/mol, XLogP of 2.94, 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-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11181791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).