(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrCl2NO3S2 — CID 126340332

IUPAC(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(Br)cc1O
InChIInChI=1S/C18H12BrCl2NO3S2/c1-2-25-15-5-9(11(19)8-14(15)23)6-16-17(24)22(18(26)27-16)13-4-3-10(20)7-12(13)21/h3-8,23H,2H2,1H3/b16-6+
InChIKeyVAHUQCORPKWPLX-OMCISZLKSA-N
MW505.24 g/mol
LogP6.27
Rot. Bonds4

About (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126340332) has the molecular formula C18H12BrCl2NO3S2 and a molecular weight of 505.24 g/mol. Its IUPAC name is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126340332
Molecular FormulaC18H12BrCl2NO3S2
Molecular Weight505.24 g/mol
Exact Mass502.88
IUPAC Name(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(Br)cc1O
InChIInChI=1S/C18H12BrCl2NO3S2/c1-2-25-15-5-9(11(19)8-14(15)23)6-16-17(24)22(18(26)27-16)13-4-3-10(20)7-12(13)21/h3-8,23H,2H2,1H3/b16-6+
InChIKeyVAHUQCORPKWPLX-OMCISZLKSA-N
XLogP6.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 56.27
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

(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126197471
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
2-[(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126346590
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970
5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922411
(5Z)-3-(4-bromophenyl)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6251665
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
methyl 2-[2-bromo-4-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126354043
(5E)-3-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2299220
(5Z)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351755
(5Z)-3-(2,4-dichlorophenyl)-5-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338397
(5E)-3-(2,4-dichlorophenyl)-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334994

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126340332) is (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(/C=C2/SC(=S)N(c3ccc(Cl)cc3Cl)C2=O)c(Br)cc1O.
What is the InChIKey of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VAHUQCORPKWPLX-OMCISZLKSA-N. The full InChI is InChI=1S/C18H12BrCl2NO3S2/c1-2-25-15-5-9(11(19)8-14(15)23)6-16-17(24)22(18(26)27-16)13-4-3-10(20)7-12(13)21/h3-8,23H,2H2,1H3/b16-6+.
What are the key properties of (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 505.24 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2,4-dichlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126340332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).