5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C16H17BrN2O2S2 — CID 76609137

IUPAC5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C16H17BrN2O2S2/c17-12-3-4-13(21-8-7-19-5-1-2-6-19)11(9-12)10-14-15(20)18-16(22)23-14/h3-4,9-10H,1-2,5-8H2,(H,18,20,22)
InChIKeyVLWHHKBFTXNYSR-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.41
Rot. Bonds5

About 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 76609137) has the molecular formula C16H17BrN2O2S2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID76609137
Molecular FormulaC16H17BrN2O2S2
Molecular Weight413.36 g/mol
Exact Mass411.99
IUPAC Name5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)SC1=Cc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C16H17BrN2O2S2/c17-12-3-4-13(21-8-7-19-5-1-2-6-19)11(9-12)10-14-15(20)18-16(22)23-14/h3-4,9-10H,1-2,5-8H2,(H,18,20,22)
InChIKeyVLWHHKBFTXNYSR-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.41
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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Related Compounds

(5Z)-5-[[5-bromo-2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294050
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24757030
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374
5-[[5-bromo-2-(furan-2-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91333409
(5Z)-5-[[5-(3,4-difluorophenyl)-2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 58643984
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
(5Z)-5-[[5-bromo-2-[2-(methylamino)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;2,2,2-trifluoroacetic acid
CID 162334217
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87330915
(5Z)-5-[[2-[2-(4-bromophenoxy)ethoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2271094
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929744

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 76609137) is 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)SC1=Cc1cc(Br)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VLWHHKBFTXNYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2S2/c17-12-3-4-13(21-8-7-19-5-1-2-6-19)11(9-12)10-14-15(20)18-16(22)23-14/h3-4,9-10H,1-2,5-8H2,(H,18,20,22).
What are the key properties of 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 76609137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).