(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile

C14H13N3S — CID 24587673

IUPAC(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)c1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C14H13N3S/c1-9-4-3-5-11(6-9)14-17-13(8-18-14)12(7-15)10(2)16/h3-6,8H,16H2,1-2H3/b12-10+
InChIKeyDRIJCYJPSXKWDE-ZRDIBKRKSA-N
MW255.35 g/mol
LogP3.33
Rot. Bonds2

About (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile

(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (PubChem CID 24587673) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
PubChem CID24587673
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)c1csc(-c2cccc(C)c2)n1
InChIInChI=1S/C14H13N3S/c1-9-4-3-5-11(6-9)14-17-13(8-18-14)12(7-15)10(2)16/h3-6,8H,16H2,1-2H3/b12-10+
InChIKeyDRIJCYJPSXKWDE-ZRDIBKRKSA-N
XLogP3.33
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
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-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587652
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543607
(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587653
(Z)-3-amino-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24573384
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-methyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891536
4-(dimethoxymethyl)-2-(3-methylphenyl)-1,3-thiazole
CID 66057136
3,5-dimethyl-4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1,2-oxazole
CID 126793475
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
4-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 16780334
ethyl (3S)-3-hydroxy-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]propanoate
CID 102139994
N,N-diethyl-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 78809222

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (CID 24587673) is (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is C/C(N)=C(/C#N)c1csc(-c2cccc(C)c2)n1.
What is the InChIKey of (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The InChIKey is DRIJCYJPSXKWDE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H13N3S/c1-9-4-3-5-11(6-9)14-17-13(8-18-14)12(7-15)10(2)16/h3-6,8H,16H2,1-2H3/b12-10+.
What are the key properties of (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
(Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile has a molecular weight of 255.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is sourced from PubChem (CID 24587673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).