5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19NO2S2 — CID 3738662

IUPAC5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CC2=Cc3ccccc3OC2C)SC1=S
InChIInChI=1S/C18H19NO2S2/c1-11(2)10-19-17(20)16(23-18(19)22)9-14-8-13-6-4-5-7-15(13)21-12(14)3/h4-9,11-12H,10H2,1-3H3
InChIKeyKMWBFXBSRJZTLE-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.25
Rot. Bonds3

About 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3738662) has the molecular formula C18H19NO2S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3738662
Molecular FormulaC18H19NO2S2
Molecular Weight345.49 g/mol
Exact Mass345.09
IUPAC Name5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CC2=Cc3ccccc3OC2C)SC1=S
InChIInChI=1S/C18H19NO2S2/c1-11(2)10-19-17(20)16(23-18(19)22)9-14-8-13-6-4-5-7-15(13)21-12(14)3/h4-9,11-12H,10H2,1-3H3
InChIKeyKMWBFXBSRJZTLE-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.25
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-(2-methoxyethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5153921
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
3-[(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6988670
(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283677
3-(furan-2-ylmethyl)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914111
(5Z)-3-(furan-2-ylmethyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318748
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750
6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
(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-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41062965
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3738662) is 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=CC2=Cc3ccccc3OC2C)SC1=S.
What is the InChIKey of 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMWBFXBSRJZTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2S2/c1-11(2)10-19-17(20)16(23-18(19)22)9-14-8-13-6-4-5-7-15(13)21-12(14)3/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 345.49 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3738662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).