(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C14H16FN3O2S — CID 143842454

IUPAC(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCNN(CC)C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C14H16FN3O2S/c1-3-16-18(4-2)14-17-13(20)12(21-14)8-9-7-10(15)5-6-11(9)19/h5-8,16,19H,3-4H2,1-2H3/b12-8-
InChIKeyWCDZKJAGADEEAP-WQLSENKSSA-N
MW309.37 g/mol
LogP2.35
Rot. Bonds4

About (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 143842454) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID143842454
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Name(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCNN(CC)C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C14H16FN3O2S/c1-3-16-18(4-2)14-17-13(20)12(21-14)8-9-7-10(15)5-6-11(9)19/h5-8,16,19H,3-4H2,1-2H3/b12-8-
InChIKeyWCDZKJAGADEEAP-WQLSENKSSA-N
XLogP2.35
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70954079
2-(diethylamino)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3771227
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 70951020
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one
CID 143842359
(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70951051
(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
CID 160550937
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-one
CID 143842517
tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
CID 143842334
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-3-(2-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 159685828
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
3-(N-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]anilino)propanoic acid
CID 102334343

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 143842454) is (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is CCNN(CC)C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1.
What is the InChIKey of (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is WCDZKJAGADEEAP-WQLSENKSSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-3-16-18(4-2)14-17-13(20)12(21-14)8-9-7-10(15)5-6-11(9)19/h5-8,16,19H,3-4H2,1-2H3/b12-8-.
What are the key properties of (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 309.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[ethyl(ethylamino)amino]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 143842454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).