(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H18N2OS — CID 110538667

IUPAC(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C\c2ccccc2OCC(C)C)n1
InChIInChI=1S/C17H18N2OS/c1-12(2)10-20-16-7-5-4-6-14(16)8-15(9-18)17-19-13(3)11-21-17/h4-8,11-12H,10H2,1-3H3/b15-8-
InChIKeyAIJLNZHPCNTYTG-NVNXTCNLSA-N
MW298.41 g/mol
LogP4.55
Rot. Bonds5

About (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110538667) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID110538667
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C\c2ccccc2OCC(C)C)n1
InChIInChI=1S/C17H18N2OS/c1-12(2)10-20-16-7-5-4-6-14(16)8-15(9-18)17-19-13(3)11-21-17/h4-8,11-12H,10H2,1-3H3/b15-8-
InChIKeyAIJLNZHPCNTYTG-NVNXTCNLSA-N
XLogP4.55
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1-methylbenzimidazol-2-yl)-3-[2-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 110537048
3-(1-benzothiophen-3-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 126805931
3-(2-ethoxyphenyl)-2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840304
(Z)-3-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110534012
(Z)-2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 7121298
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-ethoxyphenyl)prop-2-enenitrile
CID 2840041
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 9342407
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
3-(2-ethoxyphenyl)-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5085046

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110538667) is (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C\c2ccccc2OCC(C)C)n1.
What is the InChIKey of (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is AIJLNZHPCNTYTG-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12(2)10-20-16-7-5-4-6-14(16)8-15(9-18)17-19-13(3)11-21-17/h4-8,11-12H,10H2,1-3H3/b15-8-.
What are the key properties of (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 298.41 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2-methylpropoxy)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110538667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).