(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H19N3O3S2 — CID 50739940

IUPAC(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)cc1OC
InChIInChI=1S/C22H19N3O3S2/c1-27-18-6-4-14(12-19(18)28-2)7-10-25-21(26)20(30-22(25)29)13-15-3-5-16-17(11-15)24-9-8-23-16/h3-6,8-9,11-13H,7,10H2,1-2H3/b20-13-
InChIKeyWBNALYWBZQAZMO-MOSHPQCFSA-N
MW437.55 g/mol
LogP4.09
Rot. Bonds6

About (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50739940) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50739940
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)cc1OC
InChIInChI=1S/C22H19N3O3S2/c1-27-18-6-4-14(12-19(18)28-2)7-10-25-21(26)20(30-22(25)29)13-15-3-5-16-17(11-15)24-9-8-23-16/h3-6,8-9,11-13H,7,10H2,1-2H3/b20-13-
InChIKeyWBNALYWBZQAZMO-MOSHPQCFSA-N
XLogP4.09
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136280
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6172394
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129325
5-[(2-chlorophenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241567
2-[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421330
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6067299
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514883
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880455
[4-[(E)-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 6246205

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50739940) is (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C/c3ccc4nccnc4c3)SC2=S)cc1OC.
What is the InChIKey of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WBNALYWBZQAZMO-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-27-18-6-4-14(12-19(18)28-2)7-10-25-21(26)20(30-22(25)29)13-15-3-5-16-17(11-15)24-9-8-23-16/h3-6,8-9,11-13H,7,10H2,1-2H3/b20-13-.
What are the key properties of (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.55 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).