(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C19H17N3O2S — CID 43025729

IUPAC(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(OCc3c(C)noc3C)cc2)n1
InChIInChI=1S/C19H17N3O2S/c1-12-11-25-19(21-12)16(9-20)8-15-4-6-17(7-5-15)23-10-18-13(2)22-24-14(18)3/h4-8,11H,10H2,1-3H3/b16-8+
InChIKeyQYZVWXQNISLWIB-LZYBPNLTSA-N
MW351.43 g/mol
LogP4.70
Rot. Bonds5

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 43025729) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID43025729
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/c2ccc(OCc3c(C)noc3C)cc2)n1
InChIInChI=1S/C19H17N3O2S/c1-12-11-25-19(21-12)16(9-20)8-15-4-6-17(7-5-15)23-10-18-13(2)22-24-14(18)3/h4-8,11H,10H2,1-3H3/b16-8+
InChIKeyQYZVWXQNISLWIB-LZYBPNLTSA-N
XLogP4.70
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342266
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 39773062
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
3-(4-phenylmethoxyphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2848969
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-iodophenyl)prop-2-enenitrile
CID 2840464
(Z)-3-(4-methoxyphenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 5286444
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enenitrile
CID 2840675
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(E)-2-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1,3-thiazol-4-ylmethoxy)phenyl]prop-2-enenitrile
CID 25481598
(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 (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 43025729) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/c2ccc(OCc3c(C)noc3C)cc2)n1.
What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is QYZVWXQNISLWIB-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-12-11-25-19(21-12)16(9-20)8-15-4-6-17(7-5-15)23-10-18-13(2)22-24-14(18)3/h4-8,11H,10H2,1-3H3/b16-8+.
What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 351.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 43025729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).