4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

C20H19N3O4S — CID 27433015

IUPAC4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H19N3O4S/c1-22(2)14-7-4-12(5-8-14)10-17-18(25)23(3)20(28-17)21-13-6-9-15(19(26)27)16(24)11-13/h4-11,24H,1-3H3,(H,26,27)/b17-10-,21-20+
InChIKeyQFSSXRSOUHVWMO-KQHCDTJNSA-N
MW397.46 g/mol
LogP3.39
Rot. Bonds4

About 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid

4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (PubChem CID 27433015) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
PubChem CID27433015
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H19N3O4S/c1-22(2)14-7-4-12(5-8-14)10-17-18(25)23(3)20(28-17)21-13-6-9-15(19(26)27)16(24)11-13/h4-11,24H,1-3H3,(H,26,27)/b17-10-,21-20+
InChIKeyQFSSXRSOUHVWMO-KQHCDTJNSA-N
XLogP3.39
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27432989
2-hydroxy-4-[[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432969
2-hydroxy-4-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27432948
4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433062
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 8990796
2-[[(5Z)-5-[(4-carboxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27432776
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
(5E)-2-(4-fluorophenyl)imino-5-[(4-fluorophenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 9485896
2-chloro-5-[[(5Z)-3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18772644
4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 167289773
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-phenylimino-3-propyl-1,3-thiazolidin-4-one
CID 6367517
4-[[(5Z)-5-[[4-(1-carboxypropoxy)phenyl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 43861143

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid (CID 27433015) is 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
The InChIKey is QFSSXRSOUHVWMO-KQHCDTJNSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-22(2)14-7-4-12(5-8-14)10-17-18(25)23(3)20(28-17)21-13-6-9-15(19(26)27)16(24)11-13/h4-11,24H,1-3H3,(H,26,27)/b17-10-,21-20+.
What are the key properties of 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid?
4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid has a molecular weight of 397.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 27433015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).