(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H12BrNO3S2 — CID 1327427

IUPAC(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=S
InChIInChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-2/h3,5-7,17H,1,4H2,2H3/b11-7-
InChIKeyZMOMGSDCHRJMNT-XFFZJAGNSA-N
MW386.29 g/mol
LogP3.55
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1327427) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1327427
Molecular FormulaC14H12BrNO3S2
Molecular Weight386.29 g/mol
Exact Mass384.94
IUPAC Name(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=S
InChIInChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-2/h3,5-7,17H,1,4H2,2H3/b11-7-
InChIKeyZMOMGSDCHRJMNT-XFFZJAGNSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2854390
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
2-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 2184801
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369246
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369703
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
(5E)-5-[(3,5-dimethoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1224732
ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126351395
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2243877
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
2-methylpropyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182465
(5Z)-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235596

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1327427) is (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=S.
What is the InChIKey of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZMOMGSDCHRJMNT-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c1-3-4-16-13(18)11(21-14(16)20)7-8-5-9(15)12(17)10(6-8)19-2/h3,5-7,17H,1,4H2,2H3/b11-7-.
What are the key properties of (5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 386.29 g/mol, XLogP of 3.55, 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-hydroxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1327427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).