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

C15H13NO2S2 — CID 1283677

IUPAC(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C15H13NO2S2/c1-9-11(7-10-5-3-4-6-12(10)18-9)8-13-14(17)16(2)15(19)20-13/h3-9H,1-2H3/b13-8+/t9-/m0/s1
InChIKeyDRBKZYNZUMJFLP-ITTMYVLYSA-N
MW303.41 g/mol
LogP3.22
Rot. Bonds1

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

(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1283677) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1283677
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(C)C1=O
InChIInChI=1S/C15H13NO2S2/c1-9-11(7-10-5-3-4-6-12(10)18-9)8-13-14(17)16(2)15(19)20-13/h3-9H,1-2H3/b13-8+/t9-/m0/s1
InChIKeyDRBKZYNZUMJFLP-ITTMYVLYSA-N
XLogP3.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.22
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
5-[(2-methyl-2H-chromen-3-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3738662
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-(4-hydroxyphenyl)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 41062965
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6002796
(5Z)-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2130050
6-[(5Z)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6293405
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
(5E)-3-(furan-2-ylmethyl)-5-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318750
(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
3-(2-methoxyethyl)-5-[[(2R)-2-phenyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7025487

Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1283677) is (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C[C@@H]1Oc2ccccc2C=C1/C=C1/SC(=S)N(C)C1=O.
What is the InChIKey of (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is DRBKZYNZUMJFLP-ITTMYVLYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c1-9-11(7-10-5-3-4-6-12(10)18-9)8-13-14(17)16(2)15(19)20-13/h3-9H,1-2H3/b13-8+/t9-/m0/s1.
What are the key properties of (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 303.41 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-5-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1283677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).