2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C18H20N2O6S2 — CID 18754270

IUPAC2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c(O)c1
InChIInChI=1S/C18H20N2O6S2/c1-3-19(4-2)11-6-5-10(13(21)8-11)7-14-16(24)20(18(27)28-14)12(17(25)26)9-15(22)23/h5-8,12,21H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)/b14-7-
InChIKeySDCSRMUPWGGVHQ-AUWJEWJLSA-N
MW424.50 g/mol
LogP2.37
Rot. Bonds8

About 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 18754270) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
PubChem CID18754270
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC Name2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
SMILESCCN(CC)c1ccc(/C=C2\SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c(O)c1
InChIInChI=1S/C18H20N2O6S2/c1-3-19(4-2)11-6-5-10(13(21)8-11)7-14-16(24)20(18(27)28-14)12(17(25)26)9-15(22)23/h5-8,12,21H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)/b14-7-
InChIKeySDCSRMUPWGGVHQ-AUWJEWJLSA-N
XLogP2.37
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102396770
2-[[(5E)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
CID 71588343
(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027430
(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanedioic acid
CID 2027436
(2S)-2-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7657196
2-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7011164
(2S)-2-[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 7562703
2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 43861149
5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4614020
2-[4-oxo-5-(quinolin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4898160
2-[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 43861469
(2R)-2-[(5E)-4-oxo-5-[(2-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 40648575

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The IUPAC name of 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 18754270) is 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.
What is the SMILES notation for 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The canonical SMILES for 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is CCN(CC)c1ccc(/C=C2\SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)c(O)c1.
What is the InChIKey of 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
The InChIKey is SDCSRMUPWGGVHQ-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-3-19(4-2)11-6-5-10(13(21)8-11)7-14-16(24)20(18(27)28-14)12(17(25)26)9-15(22)23/h5-8,12,21H,3-4,9H2,1-2H3,(H,22,23)(H,25,26)/b14-7-.
What are the key properties of 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?
2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 424.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 18754270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).