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

C17H13BrN2O2S2 — CID 24757030

IUPAC(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCCc1ccccn1
InChIInChI=1S/C17H13BrN2O2S2/c18-12-4-5-14(22-8-6-13-3-1-2-7-19-13)11(9-12)10-15-16(21)20-17(23)24-15/h1-5,7,9-10H,6,8H2,(H,20,21,23)/b15-10-
InChIKeyNEOLYMJLBFHZNA-GDNBJRDFSA-N
MW421.34 g/mol
LogP3.95
Rot. Bonds5

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

(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 24757030) has the molecular formula C17H13BrN2O2S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID24757030
Molecular FormulaC17H13BrN2O2S2
Molecular Weight421.34 g/mol
Exact Mass419.96
IUPAC Name(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCCc1ccccn1
InChIInChI=1S/C17H13BrN2O2S2/c18-12-4-5-14(22-8-6-13-3-1-2-7-19-13)11(9-12)10-15-16(21)20-17(23)24-15/h1-5,7,9-10H,6,8H2,(H,20,21,23)/b15-10-
InChIKeyNEOLYMJLBFHZNA-GDNBJRDFSA-N
XLogP3.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.95
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-[[4-(2-pyridin-2-ylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 15717185
(Z)-5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 10937126
5-(4-(2-(5-Ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 53394892
(5Z)-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233542
3-(5-bromo-2-methoxyphenyl)-N-(3-pyridinylmethyl)acrylamide
CID 2268116
N-[2-(benzyloxy)-5-bromobenzyl]-N-(2-pyridinylmethyl)amine
CID 1017997
2-[4-bromo-2-[(Z)-[4-oxo-3-(pyridin-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 145991031
(5Z)-5-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44411965
(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71558765
(E)-5-(4-(2-(5-ethylpyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 14211277
6-Bromo-3-pyridin-2-ylchromen-2-imine
CID 2358858
5-(4-(2-(Pyridin-2-yl)ethoxy)benzylidene)thiazolidine-2,4-dione
CID 54174892

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 24757030) is (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCCc1ccccn1.
What is the InChIKey of (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NEOLYMJLBFHZNA-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H13BrN2O2S2/c18-12-4-5-14(22-8-6-13-3-1-2-7-19-13)11(9-12)10-15-16(21)20-17(23)24-15/h1-5,7,9-10H,6,8H2,(H,20,21,23)/b15-10-.
What are the key properties of (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 24757030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).