5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H12BrNO2S2 — CID 139661620

IUPAC5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C17H12BrNO2S2/c18-13-6-1-2-7-14(13)21-10-12-5-3-4-11(8-12)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)
InChIKeyBONKTYFZMDOBHU-UHFFFAOYSA-N
MW406.33 g/mol
LogP4.52
Rot. Bonds4

About 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 139661620) has the molecular formula C17H12BrNO2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID139661620
Molecular FormulaC17H12BrNO2S2
Molecular Weight406.33 g/mol
Exact Mass404.95
IUPAC Name5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C17H12BrNO2S2/c18-13-6-1-2-7-14(13)21-10-12-5-3-4-11(8-12)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)
InChIKeyBONKTYFZMDOBHU-UHFFFAOYSA-N
XLogP4.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
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

[2-[[3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]methoxy]phenyl] benzoate
CID 139661405
(5Z)-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1270037
5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2848928
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201254
(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201231
5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3591438
5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890534
5-[[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71834755
5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3125425
5-[[3-[(4-fluorophenyl)sulfanylmethyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139661625
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 139661620) is 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cccc(COc2ccccc2Br)c1.
What is the InChIKey of 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BONKTYFZMDOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S2/c18-13-6-1-2-7-14(13)21-10-12-5-3-4-11(8-12)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22).
What are the key properties of 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 406.33 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(2-bromophenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 139661620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).