(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H14BrNO3S2 — CID 24757119

IUPAC(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(Oc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)c1ccco1
InChIInChI=1S/C17H14BrNO3S2/c1-2-12(14-4-3-7-21-14)22-13-6-5-11(18)8-10(13)9-15-16(20)19-17(23)24-15/h3-9,12H,2H2,1H3,(H,19,20,23)/b15-9-
InChIKeyRMMVZRSBBZQGJM-DHDCSXOGSA-N
MW424.34 g/mol
LogP5.06
Rot. Bonds5

About (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 24757119) has the molecular formula C17H14BrNO3S2 and a molecular weight of 424.34 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID24757119
Molecular FormulaC17H14BrNO3S2
Molecular Weight424.34 g/mol
Exact Mass422.96
IUPAC Name(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCC(Oc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)c1ccco1
InChIInChI=1S/C17H14BrNO3S2/c1-2-12(14-4-3-7-21-14)22-13-6-5-11(18)8-10(13)9-15-16(20)19-17(23)24-15/h3-9,12H,2H2,1H3,(H,19,20,23)/b15-9-
InChIKeyRMMVZRSBBZQGJM-DHDCSXOGSA-N
XLogP5.06
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 55.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24757030
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 76609137
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 162334217
5-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57374075
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744
2-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]butanoic acid
CID 43829045

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 24757119) is (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCC(Oc1ccc(Br)cc1/C=C1\SC(=S)NC1=O)c1ccco1.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RMMVZRSBBZQGJM-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H14BrNO3S2/c1-2-12(14-4-3-7-21-14)22-13-6-5-11(18)8-10(13)9-15-16(20)19-17(23)24-15/h3-9,12H,2H2,1H3,(H,19,20,23)/b15-9-.
What are the key properties of (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 424.34 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[1-(furan-2-yl)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 24757119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).