(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile

C25H22N4OS — CID 20767337

IUPAC(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2sc(N(C)C)nc2-c2ccccc2)OC2=C1CCCC2
InChIInChI=1S/C25H22N4OS/c1-27-21(16-26)20-15-18(30-22-12-8-7-11-19(20)22)13-14-23-24(17-9-5-4-6-10-17)28-25(31-23)29(2)3/h4-6,9-10,13-15H,7-8,11-12H2,2-3H3/b14-13+,21-20-
InChIKeyGQNDUVCXALXHHS-RAEPVASNSA-N
MW426.55 g/mol
LogP6.33
Rot. Bonds4

About (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 20767337) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID20767337
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2sc(N(C)C)nc2-c2ccccc2)OC2=C1CCCC2
InChIInChI=1S/C25H22N4OS/c1-27-21(16-26)20-15-18(30-22-12-8-7-11-19(20)22)13-14-23-24(17-9-5-4-6-10-17)28-25(31-23)29(2)3/h4-6,9-10,13-15H,7-8,11-12H2,2-3H3/b14-13+,21-20-
InChIKeyGQNDUVCXALXHHS-RAEPVASNSA-N
XLogP6.33
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile (CID 20767337) is (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2sc(N(C)C)nc2-c2ccccc2)OC2=C1CCCC2.
What is the InChIKey of (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is GQNDUVCXALXHHS-RAEPVASNSA-N. The full InChI is InChI=1S/C25H22N4OS/c1-27-21(16-26)20-15-18(30-22-12-8-7-11-19(20)22)13-14-23-24(17-9-5-4-6-10-17)28-25(31-23)29(2)3/h4-6,9-10,13-15H,7-8,11-12H2,2-3H3/b14-13+,21-20-.
What are the key properties of (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 426.55 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-2-[2-(dimethylamino)-4-phenyl-1,3-thiazol-5-yl]ethenyl]-5,6,7,8-tetrahydrochromen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 20767337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).