(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile

C12H10N4S — CID 8821656

IUPAC(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cccnc2)n1
InChIInChI=1S/C12H10N4S/c1-9-8-17-12(16-9)10(5-13)6-15-11-3-2-4-14-7-11/h2-4,6-8,15H,1H3/b10-6+
InChIKeyZAEXZBIDSMIXCE-UXBLZVDNSA-N
MW242.31 g/mol
LogP2.82
Rot. Bonds3

About (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile (PubChem CID 8821656) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
PubChem CID8821656
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cccnc2)n1
InChIInChI=1S/C12H10N4S/c1-9-8-17-12(16-9)10(5-13)6-15-11-3-2-4-14-7-11/h2-4,6-8,15H,1H3/b10-6+
InChIKeyZAEXZBIDSMIXCE-UXBLZVDNSA-N
XLogP2.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.82
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)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
CID 8812233
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053
(E)-3-(2-ethylanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811777
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
4-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]-N,N-diethylbenzenesulfonamide
CID 8811194
(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812738
(E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811951
(E)-3-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812078

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile (CID 8821656) is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2cccnc2)n1.
What is the InChIKey of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile?
The InChIKey is ZAEXZBIDSMIXCE-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H10N4S/c1-9-8-17-12(16-9)10(5-13)6-15-11-3-2-4-14-7-11/h2-4,6-8,15H,1H3/b10-6+.
What are the key properties of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile?
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile has a molecular weight of 242.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-3-ylamino)prop-2-enenitrile is sourced from PubChem (CID 8821656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).