(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22BrNO4S2 — CID 6515072

IUPAC(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S
InChIInChI=1S/C22H22BrNO4S2/c1-4-24-21(25)19(30-22(24)29)13-15-11-17(23)20(18(12-15)26-3)28-9-8-27-16-7-5-6-14(2)10-16/h5-7,10-13H,4,8-9H2,1-3H3/b19-13-
InChIKeySUNOXWXYYZUOCR-UYRXBGFRSA-N
MW508.46 g/mol
LogP5.45
Rot. Bonds8

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

(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6515072) has the molecular formula C22H22BrNO4S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6515072
Molecular FormulaC22H22BrNO4S2
Molecular Weight508.46 g/mol
Exact Mass507.02
IUPAC Name(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2cc(Br)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S
InChIInChI=1S/C22H22BrNO4S2/c1-4-24-21(25)19(30-22(24)29)13-15-11-17(23)20(18(12-15)26-3)28-9-8-27-16-7-5-6-14(2)10-16/h5-7,10-13H,4,8-9H2,1-3H3/b19-13-
InChIKeySUNOXWXYYZUOCR-UYRXBGFRSA-N
XLogP5.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3546779
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126014822
3-[[2-bromo-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126385410
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889969
2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126279177
3-ethyl-5-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889939
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
(5Z)-5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2277877
5-[[3-bromo-5-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3569460
3-ethyl-5-[[3-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895550
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209814
5-[[3-bromo-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2904477

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6515072) is (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Br)c(OCCOc3cccc(C)c3)c(OC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SUNOXWXYYZUOCR-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H22BrNO4S2/c1-4-24-21(25)19(30-22(24)29)13-15-11-17(23)20(18(12-15)26-3)28-9-8-27-16-7-5-6-14(2)10-16/h5-7,10-13H,4,8-9H2,1-3H3/b19-13-.
What are the key properties of (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 508.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6515072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).