3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C18H20NO4S2- — CID 2190472

IUPAC3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOc1cc(C)c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1C(C)C
InChIInChI=1S/C18H21NO4S2/c1-10(2)13-8-12(11(3)7-14(13)23-4)9-15-17(22)19(18(24)25-15)6-5-16(20)21/h7-10H,5-6H2,1-4H3,(H,20,21)/p-1/b15-9+
InChIKeyHMIQJJBRTYEUAK-OQLLNIDSSA-M
MW378.50 g/mol
LogP2.47
Rot. Bonds6

About 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2190472) has the molecular formula C18H20NO4S2- and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Name3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID2190472
Molecular FormulaC18H20NO4S2-
Molecular Weight378.50 g/mol
Exact Mass378.08
IUPAC Name3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOc1cc(C)c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1C(C)C
InChIInChI=1S/C18H21NO4S2/c1-10(2)13-8-12(11(3)7-14(13)23-4)9-15-17(22)19(18(24)25-15)6-5-16(20)21/h7-10H,5-6H2,1-4H3,(H,20,21)/p-1/b15-9+
InChIKeyHMIQJJBRTYEUAK-OQLLNIDSSA-M
XLogP2.47
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

3-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973586
3-ethyl-2-ethylimino-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1208545
3-[(5E)-5-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2186214
5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 3915488
(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 5453223
3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 3754750
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[(4-methylphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188385
3-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 9353386
3-[5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5122704
(5Z)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126090364
4-[5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655149
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5046213

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 2190472) is 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COc1cc(C)c(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1C(C)C.
What is the InChIKey of 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is HMIQJJBRTYEUAK-OQLLNIDSSA-M. The full InChI is InChI=1S/C18H21NO4S2/c1-10(2)13-8-12(11(3)7-14(13)23-4)9-15-17(22)19(18(24)25-15)6-5-16(20)21/h7-10H,5-6H2,1-4H3,(H,20,21)/p-1/b15-9+.
What are the key properties of 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 378.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2190472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).