(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile

C13H12N4S — CID 114033609

IUPAC(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCc1nc(C)c(/C(N)=C(/C#N)c2cccnc2)s1
InChIInChI=1S/C13H12N4S/c1-8-13(18-9(2)17-8)12(15)11(6-14)10-4-3-5-16-7-10/h3-5,7H,15H2,1-2H3/b12-11+
InChIKeyIPUSQZMKVPCVSV-VAWYXSNFSA-N
MW256.33 g/mol
LogP2.51
Rot. Bonds2

About (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile

(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 114033609) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile
PubChem CID114033609
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile
SMILESCc1nc(C)c(/C(N)=C(/C#N)c2cccnc2)s1
InChIInChI=1S/C13H12N4S/c1-8-13(18-9(2)17-8)12(15)11(6-14)10-4-3-5-16-7-10/h3-5,7H,15H2,1-2H3/b12-11+
InChIKeyIPUSQZMKVPCVSV-VAWYXSNFSA-N
XLogP2.51
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.51
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

(E)-2,3-diphenyl-3-pyridin-3-ylprop-2-enenitrile
CID 6145439
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-3-ylprop-2-enenitrile
CID 80523437
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
(E)-3-chloro-3-(2,5-dibromothiophen-3-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 114021414
(Z)-3-chloro-3-(2,6-difluoro-3-methylphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 82814758
(E)-3-chloro-3-(4-iodophenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523322
2-[methoxy(pyridin-3-yl)methylidene]propanedinitrile
CID 22308718
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171
4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-pyridin-3-ylpiperazin-2-one
CID 126851693
ethyl (2E)-2-[amino(pyridin-3-yl)methylidene]-3-phenylbut-3-enoate
CID 101492023
(Z)-3-chloro-3-(4-ethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523014

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile (CID 114033609) is (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile is Cc1nc(C)c(/C(N)=C(/C#N)c2cccnc2)s1.
What is the InChIKey of (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is IPUSQZMKVPCVSV-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H12N4S/c1-8-13(18-9(2)17-8)12(15)11(6-14)10-4-3-5-16-7-10/h3-5,7H,15H2,1-2H3/b12-11+.
What are the key properties of (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile?
(Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 256.33 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(2,4-dimethyl-1,3-thiazol-5-yl)-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 114033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).