3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H20N2O3S2 — CID 4514883

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=Cc3cccn3C)SC2=S)cc1OC
InChIInChI=1S/C19H20N2O3S2/c1-20-9-4-5-14(20)12-17-18(22)21(19(25)26-17)10-8-13-6-7-15(23-2)16(11-13)24-3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyDPFDLWYOOCDURD-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.49
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4514883) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4514883
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(CCN2C(=O)C(=Cc3cccn3C)SC2=S)cc1OC
InChIInChI=1S/C19H20N2O3S2/c1-20-9-4-5-14(20)12-17-18(22)21(19(25)26-17)10-8-13-6-7-15(23-2)16(11-13)24-3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyDPFDLWYOOCDURD-UHFFFAOYSA-N
XLogP3.49
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
(5Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17129325
(5E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18880455
5-[(2-chlorophenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1241567
(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-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136280
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-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50739940
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6067299
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[2-(dimethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3814057

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4514883) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CCN2C(=O)C(=Cc3cccn3C)SC2=S)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DPFDLWYOOCDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-20-9-4-5-14(20)12-17-18(22)21(19(25)26-17)10-8-13-6-7-15(23-2)16(11-13)24-3/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 388.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4514883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).