About 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea
1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118733148) has the molecular formula C27H25ClN6OS
and a molecular weight of 517.06 g/mol. Its IUPAC name is 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.
Molecular Properties
| Compound Name | 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea |
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| PubChem CID | 118733148 |
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| Molecular Formula | C27H25ClN6OS |
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| Molecular Weight | 517.06 g/mol |
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| Exact Mass | 516.15 |
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| IUPAC Name | 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea |
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| SMILES | CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4Cl)c4ccccc34)sc2c1 |
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| InChI | InChI=1S/C27H25ClN6OS/c1-33(2)15-18-11-12-23-25(13-18)36-27(30-23)31-26(35)32-29-14-20-17-34(24-10-6-4-8-21(20)24)16-19-7-3-5-9-22(19)28/h3-14,17H,15-16H2,1-2H3,(H2,30,31,32,35)/b29-14+ |
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| InChIKey | MSBMORJVEIOPPI-IPPBACCNSA-N |
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| XLogP | 6.17 |
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| TPSA | 74.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.06 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea (CID 118733148) is 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is CN(C)Cc1ccc2nc(NC(=O)N/N=C/c3cn(Cc4ccccc4Cl)c4ccccc34)sc2c1.
What is the InChIKey of 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is MSBMORJVEIOPPI-IPPBACCNSA-N. The full InChI is InChI=1S/C27H25ClN6OS/c1-33(2)15-18-11-12-23-25(13-18)36-27(30-23)31-26(35)32-29-14-20-17-34(24-10-6-4-8-21(20)24)16-19-7-3-5-9-22(19)28/h3-14,17H,15-16H2,1-2H3,(H2,30,31,32,35)/b29-14+.
What are the key properties of 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea?
1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 517.06 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[6-[(dimethylamino)methyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118733148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).