(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

C24H22FN3O3S — CID 2909542

IUPAC(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESCC1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)CC(C)O1
InChIInChI=1S/C24H22FN3O3S/c1-14-11-27(12-15(2)31-14)24-26-22(29)21(32-24)20-18-5-3-4-6-19(18)28(23(20)30)13-16-7-9-17(25)10-8-16/h3-10,14-15H,11-13H2,1-2H3/b21-20-
InChIKeyXIDWRBAQWAURAF-MRCUWXFGSA-N
MW451.52 g/mol
LogP3.82
Rot. Bonds2

About (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one

(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (PubChem CID 2909542) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
PubChem CID2909542
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
SMILESCC1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)CC(C)O1
InChIInChI=1S/C24H22FN3O3S/c1-14-11-27(12-15(2)31-14)24-26-22(29)21(32-24)20-18-5-3-4-6-19(18)28(23(20)30)13-16-7-9-17(25)10-8-16/h3-10,14-15H,11-13H2,1-2H3/b21-20-
InChIKeyXIDWRBAQWAURAF-MRCUWXFGSA-N
XLogP3.82
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-benzyl-6-hydroxy-3-(2-methylphenyl)-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135498992
2-{[1-(morpholin-4-yl)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanyl}-3-phenylquinazolin-4(3H)-one
CID 63994
(3Z)-3-[4-oxo-2-(piperidin-1-yl)-1,3-thiazol-5(4H)-ylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
CID 659003
1-Benzyl-3-(2-morpholin-4-yl-4-oxo-4H-thiazol-5-ylidene)-1,3-dihydro-indol-2-one
CID 1905646
1-Butyl-3-(2-morpholin-4-yl-4-oxo-4H-thiazol-5-ylidene)-1,3-dihydro-indol-2-one
CID 2274794
2-[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 2489391
(3Z)-1-ethyl-3-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5(4H)-ylidene)-1,3-dihydro-2H-indol-2-one
CID 3241647
(3Z)-1-ethyl-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5(4H)-ylidene)-1,3-dihydro-2H-indol-2-one
CID 1905928
3-(2-Fluorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2364962
(5Z)-5-(1-butyl-2-oxoindol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1905581
(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
CID 659554
1-[(5Z)-5-(1-butyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 2173958

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one (CID 2909542) is (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is CC1CN(C2=NC(=O)/C(=C3/C(=O)N(Cc4ccc(F)cc4)c4ccccc43)S2)CC(C)O1.
What is the InChIKey of (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
The InChIKey is XIDWRBAQWAURAF-MRCUWXFGSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-14-11-27(12-15(2)31-14)24-26-22(29)21(32-24)20-18-5-3-4-6-19(18)28(23(20)30)13-16-7-9-17(25)10-8-16/h3-10,14-15H,11-13H2,1-2H3/b21-20-.
What are the key properties of (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one?
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one has a molecular weight of 451.52 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2909542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).