2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

C19H15N2O4S2- — CID 54686952

IUPAC2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c([O-])c3)C2=O)cc1
InChIInChI=1S/C19H16N2O4S2/c1-20(2)12-5-3-11(4-6-12)9-16-17(23)21(19(26)27-16)13-7-8-14(18(24)25)15(22)10-13/h3-10,22H,1-2H3,(H,24,25)/p-1/b16-9-
InChIKeyRGQMJIUVVRZKCN-SXGWCWSVSA-M
MW399.47 g/mol
LogP2.93
Rot. Bonds4

About 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate

2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (PubChem CID 54686952) has the molecular formula C19H15N2O4S2- and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.

Molecular Properties

Compound Name2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
PubChem CID54686952
Molecular FormulaC19H15N2O4S2-
Molecular Weight399.47 g/mol
Exact Mass399.05
IUPAC Name2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
SMILESCN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c([O-])c3)C2=O)cc1
InChIInChI=1S/C19H16N2O4S2/c1-20(2)12-5-3-11(4-6-12)9-16-17(23)21(19(26)27-16)13-7-8-14(18(24)25)15(22)10-13/h3-10,22H,1-2H3,(H,24,25)/p-1/b16-9-
InChIKeyRGQMJIUVVRZKCN-SXGWCWSVSA-M
XLogP2.93
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-carboxy-4-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703854
(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126356554
2-carboxy-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54704951
2-carboxy-4-[(5E)-5-[(1-methylpyrrol-3-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54703834
(5Z)-3-(4-anilinophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713710
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528410
2-hydroxy-4-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6206354
3-[4-(dimethylamino)phenyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5052247
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1499349
ethyl 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713898
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
(5Z)-3-[4-(dimethylamino)phenyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719667

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The IUPAC name of 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate (CID 54686952) is 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate.
What is the SMILES notation for 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The canonical SMILES for 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is CN(C)c1ccc(/C=C2\SC(=S)N(c3ccc(C(=O)O)c([O-])c3)C2=O)cc1.
What is the InChIKey of 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
The InChIKey is RGQMJIUVVRZKCN-SXGWCWSVSA-M. The full InChI is InChI=1S/C19H16N2O4S2/c1-20(2)12-5-3-11(4-6-12)9-16-17(23)21(19(26)27-16)13-7-8-14(18(24)25)15(22)10-13/h3-10,22H,1-2H3,(H,24,25)/p-1/b16-9-.
What are the key properties of 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate?
2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate has a molecular weight of 399.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-5-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate is sourced from PubChem (CID 54686952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).