2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid

C20H18N2O3S3 — CID 88835531

IUPAC2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
SMILESC=CCN1C(=O)C(=C(C=C2SC=CN2CC)c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C20H18N2O3S3/c1-3-9-22-18(23)17(28-20(22)26)15(12-16-21(4-2)10-11-27-16)13-7-5-6-8-14(13)19(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H,24,25)
InChIKeyVZQJZQJODJCWJU-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.52
Rot. Bonds6

About 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid

2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (PubChem CID 88835531) has the molecular formula C20H18N2O3S3 and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
PubChem CID88835531
Molecular FormulaC20H18N2O3S3
Molecular Weight430.58 g/mol
Exact Mass430.05
IUPAC Name2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
SMILESC=CCN1C(=O)C(=C(C=C2SC=CN2CC)c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C20H18N2O3S3/c1-3-9-22-18(23)17(28-20(22)26)15(12-16-21(4-2)10-11-27-16)13-7-5-6-8-14(13)19(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H,24,25)
InChIKeyVZQJZQJODJCWJU-UHFFFAOYSA-N
XLogP4.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The IUPAC name of 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (CID 88835531) is 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is C=CCN1C(=O)C(=C(C=C2SC=CN2CC)c2ccccc2C(=O)O)SC1=S.
What is the InChIKey of 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
The InChIKey is VZQJZQJODJCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S3/c1-3-9-22-18(23)17(28-20(22)26)15(12-16-21(4-2)10-11-27-16)13-7-5-6-8-14(13)19(24)25/h3,5-8,10-12H,1,4,9H2,2H3,(H,24,25).
What are the key properties of 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?
2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid has a molecular weight of 430.58 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-1,3-thiazol-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is sourced from PubChem (CID 88835531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).