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

C18H14BrNO3S2 — CID 70693832

IUPAC(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIInChI=1S/C18H14BrNO3S2/c1-23-13-5-2-11(3-6-13)10-20-17(22)16(25-18(20)24)9-12-4-7-15(21)14(19)8-12/h2-9,21H,10H2,1H3/b16-9-
InChIKeyHYEWOVWAMIXRBK-SXGWCWSVSA-N
MW436.35 g/mol
LogP4.56
Rot. Bonds4

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

(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 70693832) has the molecular formula C18H14BrNO3S2 and a molecular weight of 436.35 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID70693832
Molecular FormulaC18H14BrNO3S2
Molecular Weight436.35 g/mol
Exact Mass434.96
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIInChI=1S/C18H14BrNO3S2/c1-23-13-5-2-11(3-6-13)10-20-17(22)16(25-18(20)24)9-12-4-7-15(21)14(19)8-12/h2-9,21H,10H2,1H3/b16-9-
InChIKeyHYEWOVWAMIXRBK-SXGWCWSVSA-N
XLogP4.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 70693832) is (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HYEWOVWAMIXRBK-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H14BrNO3S2/c1-23-13-5-2-11(3-6-13)10-20-17(22)16(25-18(20)24)9-12-4-7-15(21)14(19)8-12/h2-9,21H,10H2,1H3/b16-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 436.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 70693832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).