(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C15H17NO3S2 — CID 1328545

IUPAC(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(C)C
InChIInChI=1S/C15H17NO3S2/c1-9(2)19-11-6-5-10(7-12(11)18-4)8-13-14(17)16(3)15(20)21-13/h5-9H,1-4H3/b13-8+
InChIKeySWONTRKZESPSSW-MDWZMJQESA-N
MW323.44 g/mol
LogP3.31
Rot. Bonds4

About (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328545) has the molecular formula C15H17NO3S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328545
Molecular FormulaC15H17NO3S2
Molecular Weight323.44 g/mol
Exact Mass323.06
IUPAC Name(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(C)C
InChIInChI=1S/C15H17NO3S2/c1-9(2)19-11-6-5-10(7-12(11)18-4)8-13-14(17)16(3)15(20)21-13/h5-9H,1-4H3/b13-8+
InChIKeySWONTRKZESPSSW-MDWZMJQESA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354435
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207284
2-[(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1404789
3-(3,4-dimethylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498637
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262519
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348963
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
ethyl 2-[2-methoxy-4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 50873312
[2-methoxy-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 6046531
5-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891411
(5E)-5-[[4-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42531130
2-chloro-N-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200151

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328545) is (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(C)C.
What is the InChIKey of (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SWONTRKZESPSSW-MDWZMJQESA-N. The full InChI is InChI=1S/C15H17NO3S2/c1-9(2)19-11-6-5-10(7-12(11)18-4)8-13-14(17)16(3)15(20)21-13/h5-9H,1-4H3/b13-8+.
What are the key properties of (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 323.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).