(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H16BrNO3S2 — CID 126344742

IUPAC(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCC
InChIInChI=1S/C15H16BrNO3S2/c1-4-19-11-7-9(6-10(16)13(11)20-5-2)8-12-14(18)17(3)15(21)22-12/h6-8H,4-5H2,1-3H3/b12-8-
InChIKeyMWLPQFFMZYHEAP-WQLSENKSSA-N
MW402.34 g/mol
LogP4.08
Rot. Bonds5

About (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126344742) has the molecular formula C15H16BrNO3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126344742
Molecular FormulaC15H16BrNO3S2
Molecular Weight402.34 g/mol
Exact Mass400.98
IUPAC Name(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCC
InChIInChI=1S/C15H16BrNO3S2/c1-4-19-11-7-9(6-10(16)13(11)20-5-2)8-12-14(18)17(3)15(21)22-12/h6-8H,4-5H2,1-3H3/b12-8-
InChIKeyMWLPQFFMZYHEAP-WQLSENKSSA-N
XLogP4.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
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'}

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Related Compounds

2-[2-bromo-6-ethoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 19581397
(5E)-5-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2195775
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335322
5-[[3-bromo-5-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3569460
2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6312899
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331762
methyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199198
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719831
methyl 6-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195902
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356461
propyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199541

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126344742) is (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc(Br)c1OCC.
What is the InChIKey of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MWLPQFFMZYHEAP-WQLSENKSSA-N. The full InChI is InChI=1S/C15H16BrNO3S2/c1-4-19-11-7-9(6-10(16)13(11)20-5-2)8-12-14(18)17(3)15(21)22-12/h6-8H,4-5H2,1-3H3/b12-8-.
What are the key properties of (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 402.34 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126344742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).