(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one

C18H16BrN3O3S — CID 659554

IUPAC(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESC=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrN3O3S/c1-2-5-22-13-4-3-11(19)10-12(13)14(17(22)24)15-16(23)20-18(26-15)21-6-8-25-9-7-21/h2-4,10H,1,5-9H2/b15-14-
InChIKeyGMKOWJIRUQIASB-PFONDFGASA-N
MW434.32 g/mol
LogP2.65
Rot. Bonds2

About (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one

(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 659554) has the molecular formula C18H16BrN3O3S and a molecular weight of 434.32 g/mol. Its IUPAC name is (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID659554
Molecular FormulaC18H16BrN3O3S
Molecular Weight434.32 g/mol
Exact Mass433.01
IUPAC Name(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESC=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21
InChIInChI=1S/C18H16BrN3O3S/c1-2-5-22-13-4-3-11(19)10-12(13)14(17(22)24)15-16(23)20-18(26-15)21-6-8-25-9-7-21/h2-4,10H,1,5-9H2/b15-14-
InChIKeyGMKOWJIRUQIASB-PFONDFGASA-N
XLogP2.65
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 52.65
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(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
6-Bromo-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanyl-3-propylquinazolin-4-one
CID 18085142
(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
(5Z)-5-(1-butyl-2-oxoindol-3-ylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1905581
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 2909542
(Z)-5-(1-benzyl-5-bromo-2-oxoindolin-3-ylidene)-2-morpholinothiazol-4(5H)-one
CID 659665
N-(3-bromophenyl)-2-[(3Z)-3-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)-2-oxoindol-1-yl]acetamide
CID 1341722
(3Z)-5-Bromo-3-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]-1-propyl-1,3-dihydro-2H-indol-2-one
CID 2139124
(5E)-5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 136030335

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one (CID 659554) is (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one is C=CCN1C(=O)/C(=C2\SC(N3CCOCC3)=NC2=O)c2cc(Br)ccc21.
What is the InChIKey of (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is GMKOWJIRUQIASB-PFONDFGASA-N. The full InChI is InChI=1S/C18H16BrN3O3S/c1-2-5-22-13-4-3-11(19)10-12(13)14(17(22)24)15-16(23)20-18(26-15)21-6-8-25-9-7-21/h2-4,10H,1,5-9H2/b15-14-.
What are the key properties of (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one?
(5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 434.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-bromo-2-oxo-1-prop-2-enylindol-3-ylidene)-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 659554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).