(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12BrNO2S2 — CID 1376955

IUPAC(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H12BrNO2S2/c1-21-14-7-5-11(6-8-14)9-15-16(20)19(17(22)23-15)13-4-2-3-12(18)10-13/h2-10H,1H3/b15-9+
InChIKeyKNXAONOSWVEDJD-OQLLNIDSSA-N
MW406.33 g/mol
LogP4.86
Rot. Bonds3

About (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1376955) has the molecular formula C17H12BrNO2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1376955
Molecular FormulaC17H12BrNO2S2
Molecular Weight406.33 g/mol
Exact Mass404.95
IUPAC Name(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C17H12BrNO2S2/c1-21-14-7-5-11(6-8-14)9-15-16(20)19(17(22)23-15)13-4-2-3-12(18)10-13/h2-10H,1H3/b15-9+
InChIKeyKNXAONOSWVEDJD-OQLLNIDSSA-N
XLogP4.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5Z)-3-(3-bromophenyl)-5-[[4-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213845
3-(3-bromophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3747954
(5Z)-3-(3-bromophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377159
4-[[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763241
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
3-(3-bromophenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2849501
(5Z)-3-(3-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394395
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126199256
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564700

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1376955) is (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(c3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNXAONOSWVEDJD-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12BrNO2S2/c1-21-14-7-5-11(6-8-14)9-15-16(20)19(17(22)23-15)13-4-2-3-12(18)10-13/h2-10H,1H3/b15-9+.
What are the key properties of (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.33 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1376955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).