butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium

C18H21ClN3OS+ — CID 135666936

IUPACbutyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
SMILESCCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H20ClN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-
InChIKeyVWOOCWHMCGQYSY-ICFOKQHNSA-O
MW362.91 g/mol
LogP3.57
Rot. Bonds7

About butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium

butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium (PubChem CID 135666936) has the molecular formula C18H21ClN3OS+ and a molecular weight of 362.91 g/mol. Its IUPAC name is butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium.

Molecular Properties

Compound Namebutyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
PubChem CID135666936
Molecular FormulaC18H21ClN3OS+
Molecular Weight362.91 g/mol
Exact Mass362.11
IUPAC Namebutyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium
SMILESCCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H20ClN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-
InChIKeyVWOOCWHMCGQYSY-ICFOKQHNSA-O
XLogP3.57
TPSA61.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-butyl-methylazanium
CID 135666944
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(dipropylamino)-3-hydroxybut-2-enenitrile
CID 135766948
(Z)-4-(4-benzylpiperazin-1-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxybut-2-enenitrile
CID 135474172
(Z)-4-chloro-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-phenylbut-2-enenitrile
CID 135691138
(Z)-2-[4-(4-butylphenyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 7285142
(2Z)-4-(4-chlorophenyl)-N-(2,4,6-trimethylanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 6527042
(Z)-2,5-bis[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-hydroxy-5-(4-oxo-3H-quinazolin-2-yl)pent-2-enenitrile
CID 136777638
(E)-3-(2-chlorophenyl)-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 135682086
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110531656
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-hydroxy-4-morpholin-4-ium-4-ylbut-2-enenitrile
CID 135796348
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-chloro-4-propoxyphenyl)prop-2-enenitrile
CID 110531530
4-(4-chlorophenyl)-N-(2,4-dichloroanilino)-1,3-thiazole-2-carboximidoyl cyanide
CID 2753911

Frequently Asked Questions

What is the IUPAC name of butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium?
The IUPAC name of butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium (CID 135666936) is butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium.
What is the SMILES notation for butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium?
The canonical SMILES for butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium is CCCC[NH+](C)C/C(O)=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium?
The InChIKey is VWOOCWHMCGQYSY-ICFOKQHNSA-O. The full InChI is InChI=1S/C18H20ClN3OS/c1-3-4-9-22(2)11-17(23)15(10-20)18-21-16(12-24-18)13-5-7-14(19)8-6-13/h5-8,12,23H,3-4,9,11H2,1-2H3/p+1/b17-15-.
What are the key properties of butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium?
butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium has a molecular weight of 362.91 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(Z)-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-cyano-2-hydroxyprop-2-enyl]-methylazanium is sourced from PubChem (CID 135666936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).