5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H16BrNO3S2 — CID 3875145

IUPAC5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1cc(Br)c(C=C2SC(=S)N(CC)C2=O)cc1OCC
InChIInChI=1S/C17H16BrNO3S2/c1-4-7-22-14-10-12(18)11(8-13(14)21-6-3)9-15-16(20)19(5-2)17(23)24-15/h1,8-10H,5-7H2,2-3H3
InChIKeyXYYMFGPRLWNVKZ-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.08
Rot. Bonds6

About 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3875145) has the molecular formula C17H16BrNO3S2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3875145
Molecular FormulaC17H16BrNO3S2
Molecular Weight426.36 g/mol
Exact Mass424.98
IUPAC Name5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC#CCOc1cc(Br)c(C=C2SC(=S)N(CC)C2=O)cc1OCC
InChIInChI=1S/C17H16BrNO3S2/c1-4-7-22-14-10-12(18)11(8-13(14)21-6-3)9-15-16(20)19(5-2)17(23)24-15/h1,8-10H,5-7H2,2-3H3
InChIKeyXYYMFGPRLWNVKZ-UHFFFAOYSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926
ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126050833
2-[[5-bromo-2-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126382973
(5Z)-5-[[2-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126391406
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
(5E)-5-[(2-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19582417
(5Z)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126387284
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
(5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126057757
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3875145) is 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is C#CCOc1cc(Br)c(C=C2SC(=S)N(CC)C2=O)cc1OCC.
What is the InChIKey of 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XYYMFGPRLWNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3S2/c1-4-7-22-14-10-12(18)11(8-13(14)21-6-3)9-15-16(20)19(5-2)17(23)24-15/h1,8-10H,5-7H2,2-3H3.
What are the key properties of 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 426.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3875145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).