(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H19NO3S2 — CID 2141477

IUPAC(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1OC
InChIInChI=1S/C20H19NO3S2/c1-23-16-9-8-15(12-17(16)24-2)10-11-21-19(22)18(26-20(21)25)13-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3/b18-13+
InChIKeyUJKDKBHABYLPRW-QGOAFFKASA-N
MW385.51 g/mol
LogP4.15
Rot. Bonds6

About (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2141477) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2141477
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1OC
InChIInChI=1S/C20H19NO3S2/c1-23-16-9-8-15(12-17(16)24-2)10-11-21-19(22)18(26-20(21)25)13-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3/b18-13+
InChIKeyUJKDKBHABYLPRW-QGOAFFKASA-N
XLogP4.15
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.15
H-Bond Donors ≤ 50
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

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910615
(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6172394
(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
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
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136280
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739940
(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2264476
[4-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3399800
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266782

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2141477) is (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)/C(=C\c3ccccc3)SC2=S)cc1OC.
What is the InChIKey of (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UJKDKBHABYLPRW-QGOAFFKASA-N. The full InChI is InChI=1S/C20H19NO3S2/c1-23-16-9-8-15(12-17(16)24-2)10-11-21-19(22)18(26-20(21)25)13-14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3/b18-13+.
What are the key properties of (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 385.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2141477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).