4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C18H19NO4S2 — CID 42387357

IUPAC4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1cc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc2c1O[C@H](C)C2
InChIInChI=1S/C18H19NO4S2/c1-10-6-12(8-13-7-11(2)23-16(10)13)9-14-17(22)19(18(24)25-14)5-3-4-15(20)21/h6,8-9,11H,3-5,7H2,1-2H3,(H,20,21)/b14-9-/t11-/m1/s1
InChIKeyHLUARHNHXQOLRG-RLIURORJSA-N
MW377.49 g/mol
LogP3.38
Rot. Bonds5

About 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 42387357) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID42387357
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1cc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc2c1O[C@H](C)C2
InChIInChI=1S/C18H19NO4S2/c1-10-6-12(8-13-7-11(2)23-16(10)13)9-14-17(22)19(18(24)25-14)5-3-4-15(20)21/h6,8-9,11H,3-5,7H2,1-2H3,(H,20,21)/b14-9-/t11-/m1/s1
InChIKeyHLUARHNHXQOLRG-RLIURORJSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
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

3-[(5Z)-5-[(2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 126609420
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
4-[(5Z)-5-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 7987495
4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654898
4-[(5E)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 9341123
4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654500
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
4-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199031
3-[(5Z)-5-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7987491
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
4-[5-[[4-[4-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655153
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 42387357) is 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1cc(/C=C2\SC(=S)N(CCCC(=O)O)C2=O)cc2c1O[C@H](C)C2.
What is the InChIKey of 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is HLUARHNHXQOLRG-RLIURORJSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-10-6-12(8-13-7-11(2)23-16(10)13)9-14-17(22)19(18(24)25-14)5-3-4-15(20)21/h6,8-9,11H,3-5,7H2,1-2H3,(H,20,21)/b14-9-/t11-/m1/s1.
What are the key properties of 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 377.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[[(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 42387357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).