(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C20H17Br2NO3S2 — CID 126014822

IUPAC(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H17Br2NO3S2/c1-3-23-19(24)17(28-20(23)27)10-13-8-15(22)18(16(9-13)25-2)26-11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10-
InChIKeyWVDUHINLKIKWHF-YVLHZVERSA-N
MW543.30 g/mol
LogP6.02
Rot. Bonds6

About (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126014822) has the molecular formula C20H17Br2NO3S2 and a molecular weight of 543.30 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126014822
Molecular FormulaC20H17Br2NO3S2
Molecular Weight543.30 g/mol
Exact Mass540.90
IUPAC Name(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S
InChIInChI=1S/C20H17Br2NO3S2/c1-3-23-19(24)17(28-20(23)27)10-13-8-15(22)18(16(9-13)25-2)26-11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10-
InChIKeyWVDUHINLKIKWHF-YVLHZVERSA-N
XLogP6.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.30
LogP ≤ 56.02
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'}

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Related Compounds

5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889969
methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195905
(5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014275
(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867863
3-[[2-bromo-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126385410
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126119428
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126380275
(5Z)-5-[[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126381834
(5Z)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126386035
(5Z)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126384456
2-[[2-bromo-4-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 3338123
3-[(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 19198454

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126014822) is (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WVDUHINLKIKWHF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H17Br2NO3S2/c1-3-23-19(24)17(28-20(23)27)10-13-8-15(22)18(16(9-13)25-2)26-11-12-4-6-14(21)7-5-12/h4-10H,3,11H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 543.30 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126014822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).