3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C21H15NO5S2 — CID 18754393

IUPAC3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCc2ccccc2C3=O)SC1=S
InChIInChI=1S/C21H15NO5S2/c23-18(24)7-8-22-20(26)17(29-21(22)28)10-12-5-6-15-16(9-12)27-11-13-3-1-2-4-14(13)19(15)25/h1-6,9-10H,7-8,11H2,(H,23,24)/b17-10-
InChIKeyCOVFFRGWTPZOQX-YVLHZVERSA-N
MW425.49 g/mol
LogP3.49
Rot. Bonds4

About 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 18754393) has the molecular formula C21H15NO5S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID18754393
Molecular FormulaC21H15NO5S2
Molecular Weight425.49 g/mol
Exact Mass425.04
IUPAC Name3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCc2ccccc2C3=O)SC1=S
InChIInChI=1S/C21H15NO5S2/c23-18(24)7-8-22-20(26)17(29-21(22)28)10-12-5-6-15-16(9-12)27-11-13-3-1-2-4-14(13)19(15)25/h1-6,9-10H,7-8,11H2,(H,23,24)/b17-10-
InChIKeyCOVFFRGWTPZOQX-YVLHZVERSA-N
XLogP3.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.49
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

3-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126106033
3-[(5E)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201123
3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1201121
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
3-[(5E)-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 126103721
3-[(5E)-5-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 17467859
3-[(5E)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58371315
3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-benzyl-N-tert-butylpropanamide
CID 1383504
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
3-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
CID 15230919
4-[5-(2,3-dihydro-1H-inden-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654898
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CID 122526949

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 18754393) is 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is O=C(O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCc2ccccc2C3=O)SC1=S.
What is the InChIKey of 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is COVFFRGWTPZOQX-YVLHZVERSA-N. The full InChI is InChI=1S/C21H15NO5S2/c23-18(24)7-8-22-20(26)17(29-21(22)28)10-12-5-6-15-16(9-12)27-11-13-3-1-2-4-14(13)19(15)25/h1-6,9-10H,7-8,11H2,(H,23,24)/b17-10-.
What are the key properties of 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 425.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-4-oxo-5-[(11-oxo-6H-benzo[c][1]benzoxepin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 18754393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).