About (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile
(Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile (PubChem CID 146538436) has the molecular formula C29H26IN3S
and a molecular weight of 575.52 g/mol. Its IUPAC name is (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile |
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| PubChem CID | 146538436 |
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| Molecular Formula | C29H26IN3S |
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| Molecular Weight | 575.52 g/mol |
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| Exact Mass | 575.09 |
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| IUPAC Name | (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile |
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| SMILES | C/N=C/C(=C(\I)C#N)c1ccc(C2C=C(N3C4=C(C=CCC4)Sc4ccccc43)CCC2)cc1 |
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| InChI | InChI=1S/C29H26IN3S/c1-32-19-24(25(30)18-31)21-15-13-20(14-16-21)22-7-6-8-23(17-22)33-26-9-2-4-11-28(26)34-29-12-5-3-10-27(29)33/h2,4-5,9,11-17,19,22H,3,6-8,10H2,1H3/b25-24+,32-19+ |
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| InChIKey | FOZUCYZPYWCGKZ-YRIIATPWSA-N |
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| XLogP | 8.38 |
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| TPSA | 39.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.52 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile?
The IUPAC name of (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile (CID 146538436) is (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile is C/N=C/C(=C(\I)C#N)c1ccc(C2C=C(N3C4=C(C=CCC4)Sc4ccccc43)CCC2)cc1.
What is the InChIKey of (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile?
The InChIKey is FOZUCYZPYWCGKZ-YRIIATPWSA-N. The full InChI is InChI=1S/C29H26IN3S/c1-32-19-24(25(30)18-31)21-15-13-20(14-16-21)22-7-6-8-23(17-22)33-26-9-2-4-11-28(26)34-29-12-5-3-10-27(29)33/h2,4-5,9,11-17,19,22H,3,6-8,10H2,1H3/b25-24+,32-19+.
What are the key properties of (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile?
(Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile has a molecular weight of 575.52 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-2-iodo-4-methyliminobut-2-enenitrile is sourced from PubChem (CID 146538436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).