(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C14H15NO3S2 — CID 17472353

IUPAC(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC
InChIInChI=1S/C14H15NO3S2/c1-4-18-10-7-5-6-9(12(10)17-3)8-11-13(16)15(2)14(19)20-11/h5-8H,4H2,1-3H3/b11-8-
InChIKeyHHGOCWILAVKSIV-FLIBITNWSA-N
MW309.41 g/mol
LogP2.92
Rot. Bonds4

About (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 17472353) has the molecular formula C14H15NO3S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID17472353
Molecular FormulaC14H15NO3S2
Molecular Weight309.41 g/mol
Exact Mass309.05
IUPAC Name(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC
InChIInChI=1S/C14H15NO3S2/c1-4-18-10-7-5-6-9(12(10)17-3)8-11-13(16)15(2)14(19)20-11/h5-8H,4H2,1-3H3/b11-8-
InChIKeyHHGOCWILAVKSIV-FLIBITNWSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.92
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-2-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1363308
5-[[2-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3646051
2-[2-ethoxy-6-[(Z)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126206931
3-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 9153059
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336404
(5Z)-3-benzyl-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347351
2-[2-ethoxy-6-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 7341603
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
5-[[2-[3-(2-butan-2-ylphenoxy)propoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907548
3-[2-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409905
(5E)-3-methyl-5-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2273761

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 17472353) is (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cccc(/C=C2\SC(=S)N(C)C2=O)c1OC.
What is the InChIKey of (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HHGOCWILAVKSIV-FLIBITNWSA-N. The full InChI is InChI=1S/C14H15NO3S2/c1-4-18-10-7-5-6-9(12(10)17-3)8-11-13(16)15(2)14(19)20-11/h5-8H,4H2,1-3H3/b11-8-.
What are the key properties of (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 309.41 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-ethoxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 17472353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).