5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H17NO2S2 — CID 3824425

IUPAC5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(CN2C(=O)C(=CC3=Cc4ccccc4OC3)SC2=S)cc1
InChIInChI=1S/C21H17NO2S2/c1-14-6-8-15(9-7-14)12-22-20(23)19(26-21(22)25)11-16-10-17-4-2-3-5-18(17)24-13-16/h2-11H,12-13H2,1H3
InChIKeyGUEISZAAYPIEKR-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.72
Rot. Bonds3

About 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3824425) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3824425
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Name5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(CN2C(=O)C(=CC3=Cc4ccccc4OC3)SC2=S)cc1
InChIInChI=1S/C21H17NO2S2/c1-14-6-8-15(9-7-14)12-22-20(23)19(26-21(22)25)11-16-10-17-4-2-3-5-18(17)24-13-16/h2-11H,12-13H2,1H3
InChIKeyGUEISZAAYPIEKR-UHFFFAOYSA-N
XLogP4.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-5-(2H-chromen-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3664698
5-(2H-chromen-3-ylmethylidene)-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5190084
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
(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
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141125
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141135
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27046883
(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
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-ethyl-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 27436593
(5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126060262
2-[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 43861360

Frequently Asked Questions

What is the IUPAC name of 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3824425) is 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(CN2C(=O)C(=CC3=Cc4ccccc4OC3)SC2=S)cc1.
What is the InChIKey of 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GUEISZAAYPIEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-14-6-8-15(9-7-14)12-22-20(23)19(26-21(22)25)11-16-10-17-4-2-3-5-18(17)24-13-16/h2-11H,12-13H2,1H3.
What are the key properties of 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.51 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2H-chromen-3-ylmethylidene)-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3824425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).