[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane

C21H25FN4O4S — CID 143842418

IUPAC[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
SMILESCC.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCCC1=O
InChIInChI=1S/C19H19FN4O4S.C2H6/c20-13-6-5-12(14(11-13)28-19(27)23-8-3-4-16(23)25)10-15-17(26)22-18(29-15)24-9-2-1-7-21-24;1-2/h5-6,10-11,21H,1-4,7-9H2;1-2H3/b15-10+;
InChIKeyYALZWTWWSSGMJH-GYVLLFFHSA-N
MW448.52 g/mol
LogP3.54
Rot. Bonds2

About [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane

[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane (PubChem CID 143842418) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
PubChem CID143842418
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
SMILESCC.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCCC1=O
InChIInChI=1S/C19H19FN4O4S.C2H6/c20-13-6-5-12(14(11-13)28-19(27)23-8-3-4-16(23)25)10-15-17(26)22-18(29-15)24-9-2-1-7-21-24;1-2/h5-6,10-11,21H,1-4,7-9H2;1-2H3/b15-10+;
InChIKeyYALZWTWWSSGMJH-GYVLLFFHSA-N
XLogP3.54
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-Fluoro-2-((4-oxo-2-(tetrahydropyridazin-1(2H)-yl)thiazol-5(4H)-ylidene)methyl)phenyl pyrrolidine-1-carboxylate
CID 44188755
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 44186957
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] N-[2-(diethylamino)ethyl]-N-methylcarbamate
CID 44186958
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] piperidine-1-carboxylate
CID 44186959
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] morpholine-4-carboxylate
CID 44186960
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3S)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 44186961
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylate
CID 44186962
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 44187146
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 44187147
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 3-piperidin-1-ylpyrrolidine-1-carboxylate
CID 44187148
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
CID 44187149
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 44187150

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane?
The IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane (CID 143842418) is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane?
The canonical SMILES for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane is CC.O=C1N=C(N2CCCCN2)S/C1=C/c1ccc(F)cc1OC(=O)N1CCCC1=O.
What is the InChIKey of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane?
The InChIKey is YALZWTWWSSGMJH-GYVLLFFHSA-N. The full InChI is InChI=1S/C19H19FN4O4S.C2H6/c20-13-6-5-12(14(11-13)28-19(27)23-8-3-4-16(23)25)10-15-17(26)22-18(29-15)24-9-2-1-7-21-24;1-2/h5-6,10-11,21H,1-4,7-9H2;1-2H3/b15-10+;.
What are the key properties of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane?
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane has a molecular weight of 448.52 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143842418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).