(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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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).