(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H22N2O2S — CID 110536320

IUPAC(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(/C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-4-5-6-9-23-17-8-7-15(11-18(17)22-3)10-16(12-20)19-21-14(2)13-24-19/h7-8,10-11,13H,4-6,9H2,1-3H3/b16-10-
InChIKeyAIYLELDBEGNRRR-YBEGLDIGSA-N
MW342.46 g/mol
LogP5.09
Rot. Bonds8

About (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110536320) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID110536320
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCCCOc1ccc(/C=C(/C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C19H22N2O2S/c1-4-5-6-9-23-17-8-7-15(11-18(17)22-3)10-16(12-20)19-21-14(2)13-24-19/h7-8,10-11,13H,4-6,9H2,1-3H3/b16-10-
InChIKeyAIYLELDBEGNRRR-YBEGLDIGSA-N
XLogP5.09
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
3-(4-butoxy-3-methoxyphenyl)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3988319
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110531810
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(E)-3-(3-butoxy-4-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 18864240
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(Z)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 110532944
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6172603
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110536320) is (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCCCOc1ccc(/C=C(/C#N)c2nc(C)cs2)cc1OC.
What is the InChIKey of (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is AIYLELDBEGNRRR-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-5-6-9-23-17-8-7-15(11-18(17)22-3)10-16(12-20)19-21-14(2)13-24-19/h7-8,10-11,13H,4-6,9H2,1-3H3/b16-10-.
What are the key properties of (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 342.46 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110536320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).