(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C13H10F2N4S — CID 8811175

IUPAC(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/NNc2ccc(F)cc2F)n1
InChIInChI=1S/C13H10F2N4S/c1-8-7-20-13(18-8)9(5-16)6-17-19-12-3-2-10(14)4-11(12)15/h2-4,6-7,17,19H,1H3/b9-6+
InChIKeyXGMKIWCSLMNPLK-RMKNXTFCSA-N
MW292.31 g/mol
LogP3.21
Rot. Bonds4

About (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811175) has the molecular formula C13H10F2N4S and a molecular weight of 292.31 g/mol. Its IUPAC name is (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID8811175
Molecular FormulaC13H10F2N4S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESCc1csc(/C(C#N)=C/NNc2ccc(F)cc2F)n1
InChIInChI=1S/C13H10F2N4S/c1-8-7-20-13(18-8)9(5-16)6-17-19-12-3-2-10(14)4-11(12)15/h2-4,6-7,17,19H,1H3/b9-6+
InChIKeyXGMKIWCSLMNPLK-RMKNXTFCSA-N
XLogP3.21
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluoroanilino)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 949921
(E)-3-anilino-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811112
3-(2,4-difluoroanilino)-2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 3802055
N'-[(E)-2-cyano-2-(4-methyl-1,3-thiazol-2-yl)ethenyl]-4-hydroxybenzohydrazide
CID 8811401
(E)-2-(4-methyl-1,3-thiazol-2-yl)-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 8821609
(E)-3-(3,4-dichloroanilino)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811145
(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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(5-fluoro-2-methylanilino)prop-2-enenitrile
CID 6000411
(E)-3-[5-chloro-2-(dimethylamino)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8812738
(E)-3-[(6-methyl-2-pyridinyl)amino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811344
(E)-3-[4-(difluoromethylsulfanyl)anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 8811053

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811175) is (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/NNc2ccc(F)cc2F)n1.
What is the InChIKey of (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is XGMKIWCSLMNPLK-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H10F2N4S/c1-8-7-20-13(18-8)9(5-16)6-17-19-12-3-2-10(14)4-11(12)15/h2-4,6-7,17,19H,1H3/b9-6+.
What are the key properties of (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 292.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-difluorophenyl)hydrazinyl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).