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

C14H13N3OS — CID 24587652

IUPAC(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESCOc1cccc(-c2nc(/C(C#N)=C(\C)N)cs2)c1
InChIInChI=1S/C14H13N3OS/c1-9(16)12(7-15)13-8-19-14(17-13)10-4-3-5-11(6-10)18-2/h3-6,8H,16H2,1-2H3/b12-9+
InChIKeyWMTGYXSYQHYFRP-FMIVXFBMSA-N
MW271.35 g/mol
LogP3.03
Rot. Bonds3

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

(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (PubChem CID 24587652) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
PubChem CID24587652
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
SMILESCOc1cccc(-c2nc(/C(C#N)=C(\C)N)cs2)c1
InChIInChI=1S/C14H13N3OS/c1-9(16)12(7-15)13-8-19-14(17-13)10-4-3-5-11(6-10)18-2/h3-6,8H,16H2,1-2H3/b12-9+
InChIKeyWMTGYXSYQHYFRP-FMIVXFBMSA-N
XLogP3.03
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587673
(Z)-3-amino-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24573384
(Z)-3-amino-2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]but-2-enenitrile
CID 24587653
N,N-diethyl-2-(3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 42866037
2-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609712
2-(3-methoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole
CID 68669610
3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]aniline
CID 7148555
2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
1-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-ol
CID 115089431
2-(3-methoxyphenyl)-4-(2-methylpropyl)-1,3-thiazole
CID 146521628
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
N-[2-[(3-methoxybenzoyl)amino]ethyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 86921294

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile (CID 24587652) is (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is COc1cccc(-c2nc(/C(C#N)=C(\C)N)cs2)c1.
What is the InChIKey of (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
The InChIKey is WMTGYXSYQHYFRP-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-9(16)12(7-15)13-8-19-14(17-13)10-4-3-5-11(6-10)18-2/h3-6,8H,16H2,1-2H3/b12-9+.
What are the key properties of (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile?
(Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile has a molecular weight of 271.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]but-2-enenitrile is sourced from PubChem (CID 24587652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).