(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C16H14Cl2N2OS — CID 110535626

IUPAC(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(/C#N)c2nc(C)cs2)cc1Cl
InChIInChI=1S/C16H14Cl2N2OS/c1-3-4-21-15-13(17)6-11(7-14(15)18)5-12(8-19)16-20-10(2)9-22-16/h5-7,9H,3-4H2,1-2H3/b12-5-
InChIKeyXGJHVTJBAXMEQY-XGICHPGQSA-N
MW353.27 g/mol
LogP5.61
Rot. Bonds5

About (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 110535626) has the molecular formula C16H14Cl2N2OS and a molecular weight of 353.27 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID110535626
Molecular FormulaC16H14Cl2N2OS
Molecular Weight353.27 g/mol
Exact Mass352.02
IUPAC Name(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCCCOc1c(Cl)cc(/C=C(/C#N)c2nc(C)cs2)cc1Cl
InChIInChI=1S/C16H14Cl2N2OS/c1-3-4-21-15-13(17)6-11(7-14(15)18)5-12(8-19)16-20-10(2)9-22-16/h5-7,9H,3-4H2,1-2H3/b12-5-
InChIKeyXGJHVTJBAXMEQY-XGICHPGQSA-N
XLogP5.61
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
LogP ≤ 55.61
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)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9212443
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110530315
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-[2-propoxy-5-(trifluoromethyl)anilino]prop-2-enenitrile
CID 8811726
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
2-[4-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]phenoxy]acetate
CID 9342286

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 110535626) is (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is CCCOc1c(Cl)cc(/C=C(/C#N)c2nc(C)cs2)cc1Cl.
What is the InChIKey of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XGJHVTJBAXMEQY-XGICHPGQSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-3-4-21-15-13(17)6-11(7-14(15)18)5-12(8-19)16-20-10(2)9-22-16/h5-7,9H,3-4H2,1-2H3/b12-5-.
What are the key properties of (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 353.27 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110535626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).