(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C13H12N4S — CID 8811344

IUPAC(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1cccc(N/C=C(\C#N)c2nc(C)cs2)n1
InChIInChI=1S/C13H12N4S/c1-9-4-3-5-12(16-9)15-7-11(6-14)13-17-10(2)8-18-13/h3-5,7-8H,1-2H3,(H,15,16)/b11-7+
InChIKeyPYBSNKIMSWWWBU-YRNVUSSQSA-N
MW256.33 g/mol
LogP3.13
Rot. Bonds3

About (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811344) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811344
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1cccc(N/C=C(\C#N)c2nc(C)cs2)n1
InChIInChI=1S/C13H12N4S/c1-9-4-3-5-12(16-9)15-7-11(6-14)13-17-10(2)8-18-13/h3-5,7-8H,1-2H3,(H,15,16)/b11-7+
InChIKeyPYBSNKIMSWWWBU-YRNVUSSQSA-N
XLogP3.13
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.13
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)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
CID 8821656
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
CID 8812233
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
4-tert-butyl-N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]benzohydrazide
CID 8811780
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811749

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811344) is (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1cccc(N/C=C(\C#N)c2nc(C)cs2)n1.
What is the InChIKey of (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is PYBSNKIMSWWWBU-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-4-3-5-12(16-9)15-7-11(6-14)13-17-10(2)8-18-13/h3-5,7-8H,1-2H3,(H,15,16)/b11-7+.
What are the key properties of (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 256.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).