4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate

C22H18NO5S2- — CID 54682514

IUPAC4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate
SMILESC=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(OCC)c1[O-]
InChIInChI=1S/C22H19NO5S2/c1-3-6-14-9-13(10-17(19(14)24)28-4-2)11-18-20(25)23(22(29)30-18)16-8-5-7-15(12-16)21(26)27/h3,5,7-12,24H,1,4,6H2,2H3,(H,26,27)/p-1/b18-11+
InChIKeyITDDQRQPOTYRBB-WOJGMQOQSA-M
MW440.52 g/mol
LogP3.99
Rot. Bonds7

About 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate

4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate (PubChem CID 54682514) has the molecular formula C22H18NO5S2- and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate.

Molecular Properties

Compound Name4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate
PubChem CID54682514
Molecular FormulaC22H18NO5S2-
Molecular Weight440.52 g/mol
Exact Mass440.06
IUPAC Name4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate
SMILESC=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(OCC)c1[O-]
InChIInChI=1S/C22H19NO5S2/c1-3-6-14-9-13(10-17(19(14)24)28-4-2)11-18-20(25)23(22(29)30-18)16-8-5-7-15(12-16)21(26)27/h3,5,7-12,24H,1,4,6H2,2H3,(H,26,27)/p-1/b18-11+
InChIKeyITDDQRQPOTYRBB-WOJGMQOQSA-M
XLogP3.99
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.99
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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Related Compounds

3-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1418727
3-[(5Z)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2495536
3-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1201364
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355988
3-[(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1305503
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18774056
3-[5-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2937521
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350763
3-[(5Z)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206498
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
3-[(5Z)-5-[(4-methoxy-3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 45326942
3-[(5Z)-5-[[3-(carboxymethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27434125

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate?
The IUPAC name of 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate (CID 54682514) is 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate.
What is the SMILES notation for 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate?
The canonical SMILES for 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate is C=CCc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(OCC)c1[O-].
What is the InChIKey of 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate?
The InChIKey is ITDDQRQPOTYRBB-WOJGMQOQSA-M. The full InChI is InChI=1S/C22H19NO5S2/c1-3-6-14-9-13(10-17(19(14)24)28-4-2)11-18-20(25)23(22(29)30-18)16-8-5-7-15(12-16)21(26)27/h3,5,7-12,24H,1,4,6H2,2H3,(H,26,27)/p-1/b18-11+.
What are the key properties of 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate?
4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate has a molecular weight of 440.52 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-prop-2-enylphenolate is sourced from PubChem (CID 54682514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).