2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

C27H22N4S — CID 88953976

IUPAC2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCN1C2=C(/C=c3/sc(=C(C#N)C#N)nc3-c3ccccc3)CCCC2(C)c2ccccc21
InChIInChI=1S/C27H22N4S/c1-27-14-8-11-19(25(27)31(2)22-13-7-6-12-21(22)27)15-23-24(18-9-4-3-5-10-18)30-26(32-23)20(16-28)17-29/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3/b23-15+
InChIKeyVXBHVTLTIMMJSV-HZHRSRAPSA-N
MW434.57 g/mol
LogP4.63
Rot. Bonds2

About 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile

2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (PubChem CID 88953976) has the molecular formula C27H22N4S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
PubChem CID88953976
Molecular FormulaC27H22N4S
Molecular Weight434.57 g/mol
Exact Mass434.16
IUPAC Name2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
SMILESCN1C2=C(/C=c3/sc(=C(C#N)C#N)nc3-c3ccccc3)CCCC2(C)c2ccccc21
InChIInChI=1S/C27H22N4S/c1-27-14-8-11-19(25(27)31(2)22-13-7-6-12-21(22)27)15-23-24(18-9-4-3-5-10-18)30-26(32-23)20(16-28)17-29/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3/b23-15+
InChIKeyVXBHVTLTIMMJSV-HZHRSRAPSA-N
XLogP4.63
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile (CID 88953976) is 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is CN1C2=C(/C=c3/sc(=C(C#N)C#N)nc3-c3ccccc3)CCCC2(C)c2ccccc21.
What is the InChIKey of 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
The InChIKey is VXBHVTLTIMMJSV-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H22N4S/c1-27-14-8-11-19(25(27)31(2)22-13-7-6-12-21(22)27)15-23-24(18-9-4-3-5-10-18)30-26(32-23)20(16-28)17-29/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3/b23-15+.
What are the key properties of 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile?
2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile has a molecular weight of 434.57 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile is sourced from PubChem (CID 88953976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).