(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H21N5O4S — CID 135932790

IUPAC(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N\N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H21N5O4S/c1-14-20(21(30)27(25(14)2)16-7-5-4-6-8-16)26-19(29)13-32-22(26)24-23-12-15-9-10-17(28)18(11-15)31-3/h4-12,28H,13H2,1-3H3/b23-12-,24-22+
InChIKeyPEZDSXNUFQDWDS-KAFBCTKHSA-N
MW451.51 g/mol
LogP2.67
Rot. Bonds5

About (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135932790) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135932790
Molecular FormulaC22H21N5O4S
Molecular Weight451.51 g/mol
Exact Mass451.13
IUPAC Name(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N\N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O
InChIInChI=1S/C22H21N5O4S/c1-14-20(21(30)27(25(14)2)16-7-5-4-6-8-16)26-19(29)13-32-22(26)24-23-12-15-9-10-17(28)18(11-15)31-3/h4-12,28H,13H2,1-3H3/b23-12-,24-22+
InChIKeyPEZDSXNUFQDWDS-KAFBCTKHSA-N
XLogP2.67
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 1359152
3-(3-fluorophenyl)-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135684996
(2Z,5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-thiazolidin-4-one
CID 171977734
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 1191642
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-methoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 168575411
2-[(5S)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 136718484
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-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953887
copper bis((1E,3Z,6E)-5-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,3,6-trien-3-olate)
CID 135874456
4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135932790) is (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1cc(/C=N\N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O.
What is the InChIKey of (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is PEZDSXNUFQDWDS-KAFBCTKHSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14-20(21(30)27(25(14)2)16-7-5-4-6-8-16)26-19(29)13-32-22(26)24-23-12-15-9-10-17(28)18(11-15)31-3/h4-12,28H,13H2,1-3H3/b23-12-,24-22+.
What are the key properties of (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 451.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135932790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).