3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C21H15NO4S2 — CID 3664698

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC2=Cc3ccccc3OC2)SC(=S)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H15NO4S2/c23-20-19(9-14-7-15-3-1-2-4-16(15)24-11-14)28-21(27)22(20)10-13-5-6-17-18(8-13)26-12-25-17/h1-9H,10-12H2
InChIKeyKRRVYBDVRADJSK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.14
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3664698) has the molecular formula C21H15NO4S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3664698
Molecular FormulaC21H15NO4S2
Molecular Weight409.49 g/mol
Exact Mass409.04
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CC2=Cc3ccccc3OC2)SC(=S)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H15NO4S2/c23-20-19(9-14-7-15-3-1-2-4-16(15)24-11-14)28-21(27)22(20)10-13-5-6-17-18(8-13)26-12-25-17/h1-9H,10-12H2
InChIKeyKRRVYBDVRADJSK-UHFFFAOYSA-N
XLogP4.14
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.14
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

5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3824425
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27303675
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1317934
3-(1,3-benzodioxol-5-ylmethyl)-5-[(4-tert-butylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2922633
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328819
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87969979
(5Z)-3-(1,3-benzodioxol-5-ylmethyl)-5-[2-(1H-indol-3-yl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143654881
3-benzyl-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3786456

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3664698) is 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CC2=Cc3ccccc3OC2)SC(=S)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KRRVYBDVRADJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4S2/c23-20-19(9-14-7-15-3-1-2-4-16(15)24-11-14)28-21(27)22(20)10-13-5-6-17-18(8-13)26-12-25-17/h1-9H,10-12H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3664698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).