2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C20H20N4O4S — CID 6347757

IUPAC2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-23(2)14-5-3-13(4-6-14)12-21-22-20-24(15-7-9-16(25)10-8-15)19(28)17(29-20)11-18(26)27/h3-10,12,17,25H,11H2,1-2H3,(H,26,27)/b21-12-,22-20-/t17-/m0/s1
InChIKeyIMDXISWNILORIK-KJKVSGMUSA-N
MW412.47 g/mol
LogP2.77
Rot. Bonds6

About 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 6347757) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID6347757
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCN(C)c1ccc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-23(2)14-5-3-13(4-6-14)12-21-22-20-24(15-7-9-16(25)10-8-15)19(28)17(29-20)11-18(26)27/h3-10,12,17,25H,11H2,1-2H3,(H,26,27)/b21-12-,22-20-/t17-/m0/s1
InChIKeyIMDXISWNILORIK-KJKVSGMUSA-N
XLogP2.77
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 5348494
2-[(2E,5R)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6860125
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 6347839
2-[3-(4-hydroxyphenyl)-2-[(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 2888126
2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135601193
2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136911111
2-[(2E,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 5497391
2-[(2Z,5R)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]acetic acid
CID 6978006
2-[(2Z,5S)-3-(4-hydroxyphenyl)-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetate
CID 7499751
2-[3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 3390739
2-[(2E)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 18804110
2-[[2-[2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]acetic acid
CID 135851287

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The IUPAC name of 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 6347757) is 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid.
What is the SMILES notation for 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The canonical SMILES for 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is CN(C)c1ccc(/C=N\N=C2/S[C@@H](CC(=O)O)C(=O)N2c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is IMDXISWNILORIK-KJKVSGMUSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-23(2)14-5-3-13(4-6-14)12-21-22-20-24(15-7-9-16(25)10-8-15)19(28)17(29-20)11-18(26)27/h3-10,12,17,25H,11H2,1-2H3,(H,26,27)/b21-12-,22-20-/t17-/m0/s1.
What are the key properties of 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid?
2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 412.47 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5S)-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 6347757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).