(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C11H8BrNO2S2 — CID 134103556

IUPAC(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCO/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H8BrNO2S2/c1-15-6-9-10(14)13(11(16)17-9)8-4-2-7(12)3-5-8/h2-6H,1H3/b9-6+
InChIKeyPGCANQTWLRGBBP-RMKNXTFCSA-N
MW330.23 g/mol
LogP3.30
Rot. Bonds2

About (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 134103556) has the molecular formula C11H8BrNO2S2 and a molecular weight of 330.23 g/mol. Its IUPAC name is (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID134103556
Molecular FormulaC11H8BrNO2S2
Molecular Weight330.23 g/mol
Exact Mass328.92
IUPAC Name(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCO/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H8BrNO2S2/c1-15-6-9-10(14)13(11(16)17-9)8-4-2-7(12)3-5-8/h2-6H,1H3/b9-6+
InChIKeyPGCANQTWLRGBBP-RMKNXTFCSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1309997
4-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207642
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
(5Z)-3-(4-bromophenyl)-5-[(4-iodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126358323
5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1241466
(5Z)-3-(4-bromophenyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191289
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5Z)-3-(4-bromophenyl)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355448
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252191
5-[(4-bromophenyl)methylidene]-3-[4-(diethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3110971

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 134103556) is (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CO/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PGCANQTWLRGBBP-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8BrNO2S2/c1-15-6-9-10(14)13(11(16)17-9)8-4-2-7(12)3-5-8/h2-6H,1H3/b9-6+.
What are the key properties of (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 330.23 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-bromophenyl)-5-(methoxymethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 134103556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).