(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile

C16H12N4S — CID 8812233

IUPAC(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cccc3ncccc23)n1
InChIInChI=1S/C16H12N4S/c1-11-10-21-16(20-11)12(8-17)9-19-15-6-2-5-14-13(15)4-3-7-18-14/h2-7,9-10,19H,1H3/b12-9+
InChIKeyXZJZBMDTHWHLIA-FMIVXFBMSA-N
MW292.37 g/mol
LogP3.98
Rot. Bonds3

About (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile

(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile (PubChem CID 8812233) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
PubChem CID8812233
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/Nc2cccc3ncccc23)n1
InChIInChI=1S/C16H12N4S/c1-11-10-21-16(20-11)12(8-17)9-19-15-6-2-5-14-13(15)4-3-7-18-14/h2-7,9-10,19H,1H3/b12-9+
InChIKeyXZJZBMDTHWHLIA-FMIVXFBMSA-N
XLogP3.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.98
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-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(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-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-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-[2-(1,3-benzothiazol-2-yl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812777
(E)-3-(4-bromoanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811115
(E)-3-(benzo[e][1,3]benzothiazol-2-ylamino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811749
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
2-[2-[[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]amino]phenyl]sulfanylacetamide
CID 8821708
(E)-3-[(2-ethylpyrazol-3-yl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812624
(E)-3-(2-methylanilino)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 6091876

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile (CID 8812233) is (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2cccc3ncccc23)n1.
What is the InChIKey of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile?
The InChIKey is XZJZBMDTHWHLIA-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H12N4S/c1-11-10-21-16(20-11)12(8-17)9-19-15-6-2-5-14-13(15)4-3-7-18-14/h2-7,9-10,19H,1H3/b12-9+.
What are the key properties of (E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile?
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(quinolin-5-ylamino)prop-2-enenitrile has a molecular weight of 292.37 g/mol, XLogP of 3.98, 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-(quinolin-5-ylamino)prop-2-enenitrile is sourced from PubChem (CID 8812233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).