5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile

C18H20N2S — CID 142394298

IUPAC5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile
SMILESC/C=c1\sc(C2=CCC=C(C#N)C=C2)n\c1=C(/C)CCC
InChIInChI=1S/C18H20N2S/c1-4-7-13(3)17-16(5-2)21-18(20-17)15-9-6-8-14(12-19)10-11-15/h5,8-11H,4,6-7H2,1-3H3/b16-5-,17-13+
InChIKeyCQLJRAFQQWZOLO-OVGNTQMOSA-N
MW296.44 g/mol
LogP3.71
Rot. Bonds3

About 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile

5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile (PubChem CID 142394298) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile.

Molecular Properties

Compound Name5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile
PubChem CID142394298
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile
SMILESC/C=c1\sc(C2=CCC=C(C#N)C=C2)n\c1=C(/C)CCC
InChIInChI=1S/C18H20N2S/c1-4-7-13(3)17-16(5-2)21-18(20-17)15-9-6-8-14(12-19)10-11-15/h5,8-11H,4,6-7H2,1-3H3/b16-5-,17-13+
InChIKeyCQLJRAFQQWZOLO-OVGNTQMOSA-N
XLogP3.71
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile?
The IUPAC name of 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile (CID 142394298) is 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile.
What is the SMILES notation for 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile?
The canonical SMILES for 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile is C/C=c1\sc(C2=CCC=C(C#N)C=C2)n\c1=C(/C)CCC.
What is the InChIKey of 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile?
The InChIKey is CQLJRAFQQWZOLO-OVGNTQMOSA-N. The full InChI is InChI=1S/C18H20N2S/c1-4-7-13(3)17-16(5-2)21-18(20-17)15-9-6-8-14(12-19)10-11-15/h5,8-11H,4,6-7H2,1-3H3/b16-5-,17-13+.
What are the key properties of 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile?
5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile has a molecular weight of 296.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E,5Z)-5-ethylidene-4-pentan-2-ylidene-1,3-thiazol-2-yl]cyclohepta-1,4,6-triene-1-carbonitrile is sourced from PubChem (CID 142394298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).