3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H15BrN2O3S2 — CID 5349220

IUPAC3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN2O3S2/c19-14-4-6-15(7-5-14)23-8-9-24-16-3-1-2-13(10-16)11-20-21-17(22)12-26-18(21)25/h1-7,10-11H,8-9,12H2/b20-11+
InChIKeyUNERYIZNKVCKTO-RGVLZGJSSA-N
MW451.37 g/mol
LogP4.10
Rot. Bonds7

About 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5349220) has the molecular formula C18H15BrN2O3S2 and a molecular weight of 451.37 g/mol. Its IUPAC name is 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5349220
Molecular FormulaC18H15BrN2O3S2
Molecular Weight451.37 g/mol
Exact Mass449.97
IUPAC Name3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1
InChIInChI=1S/C18H15BrN2O3S2/c19-14-4-6-15(7-5-14)23-8-9-24-16-3-1-2-13(10-16)11-20-21-17(22)12-26-18(21)25/h1-7,10-11H,8-9,12H2/b20-11+
InChIKeyUNERYIZNKVCKTO-RGVLZGJSSA-N
XLogP4.10
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5348807
3-[(E)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17026288
(NE)-N-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 42232312
3-[(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352277
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5341305
3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2731306
3-[(3,4-dihydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757749
3-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137068648
3-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19589267
3-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51851921
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]phenoxy]acetamide
CID 126348175
3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23883962

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5349220) is 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1.
What is the InChIKey of 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UNERYIZNKVCKTO-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15BrN2O3S2/c19-14-4-6-15(7-5-14)23-8-9-24-16-3-1-2-13(10-16)11-20-21-17(22)12-26-18(21)25/h1-7,10-11H,8-9,12H2/b20-11+.
What are the key properties of 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 451.37 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5349220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).