2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

C18H20N2O4S2 — CID 3630200

IUPAC2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NCC3CCCO3)C2=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-13-6-4-12(5-7-13)9-15-17(22)20(18(25)26-15)11-16(21)19-10-14-3-2-8-24-14/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21)
InChIKeyZWUCOKCDFUFXBE-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.19
Rot. Bonds6

About 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3630200) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3630200
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NCC3CCCO3)C2=O)cc1
InChIInChI=1S/C18H20N2O4S2/c1-23-13-6-4-12(5-7-13)9-15-17(22)20(18(25)26-15)11-16(21)19-10-14-3-2-8-24-14/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21)
InChIKeyZWUCOKCDFUFXBE-UHFFFAOYSA-N
XLogP2.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126215025
[4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 2908608
2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126223659
2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1205674
2-[(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126219610
N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 45369798
(2Z)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-benzothiazine-6-carboxamide
CID 92505074
2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216488
2-[(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216201
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216337

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3630200) is 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(C=C2SC(=S)N(CC(=O)NCC3CCCO3)C2=O)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ZWUCOKCDFUFXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-23-13-6-4-12(5-7-13)9-15-17(22)20(18(25)26-15)11-16(21)19-10-14-3-2-8-24-14/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21).
What are the key properties of 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 392.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3630200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).