[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate

C19H21FN4O4S — CID 89160609

IUPAC[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C1N=C(N2CCCC(O)N2)S/C1=C\c1ccc(F)cc1OC(=O)N1CCCC1
InChIInChI=1S/C19H21FN4O4S/c20-13-6-5-12(14(11-13)28-19(27)23-7-1-2-8-23)10-15-17(26)21-18(29-15)24-9-3-4-16(25)22-24/h5-6,10-11,16,22,25H,1-4,7-9H2/b15-10-
InChIKeyWTWOQNWMKNOWAV-GDNBJRDFSA-N
MW420.47 g/mol
LogP2.31
Rot. Bonds2

About [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate

[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 89160609) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID89160609
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC Name[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate
SMILESO=C1N=C(N2CCCC(O)N2)S/C1=C\c1ccc(F)cc1OC(=O)N1CCCC1
InChIInChI=1S/C19H21FN4O4S/c20-13-6-5-12(14(11-13)28-19(27)23-7-1-2-8-23)10-15-17(26)21-18(29-15)24-9-3-4-16(25)22-24/h5-6,10-11,16,22,25H,1-4,7-9H2/b15-10-
InChIKeyWTWOQNWMKNOWAV-GDNBJRDFSA-N
XLogP2.31
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
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

[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 69014525
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 69014520
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 74945246
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
CID 143842418
(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
CID 160657275
[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
CID 87654855
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
CID 69014570
[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate
CID 90801923
[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
CID 89160519
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate
CID 89129414
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-one
CID 143842517
[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate
CID 91569461

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate (CID 89160609) is [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate is O=C1N=C(N2CCCC(O)N2)S/C1=C\c1ccc(F)cc1OC(=O)N1CCCC1.
What is the InChIKey of [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is WTWOQNWMKNOWAV-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c20-13-6-5-12(14(11-13)28-19(27)23-7-1-2-8-23)10-15-17(26)21-18(29-15)24-9-3-4-16(25)22-24/h5-6,10-11,16,22,25H,1-4,7-9H2/b15-10-.
What are the key properties of [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate?
[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 89160609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).