(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

C23H22N4O4S — CID 16636928

IUPAC(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H22N4O4S/c1-4-31-18-12-15(10-11-17(18)28)13-19-21(29)26(23(24)32-19)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,24,28H,4H2,1-3H3/b19-13-,24-23-
InChIKeyDVVLPTPDCLSNLR-CRPWPPNLSA-N
MW450.52 g/mol
LogP3.64
Rot. Bonds5

About (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 16636928) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID16636928
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C23H22N4O4S/c1-4-31-18-12-15(10-11-17(18)28)13-19-21(29)26(23(24)32-19)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,24,28H,4H2,1-3H3/b19-13-,24-23-
InChIKeyDVVLPTPDCLSNLR-CRPWPPNLSA-N
XLogP3.64
TPSA100.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633209
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636931
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
5-[[4-(dimethylamino)phenyl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-imino-1,3-thiazolidin-4-one
CID 3446741
4-[(4E)-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1275177
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-imino-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16636937
3-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 3959402
(5Z)-2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 135704691
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6533008
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-imino-3-(3-methylphenyl)-1,3-thiazolidin-4-one
CID 16633206
(5Z)-3-(2-chlorophenyl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387054
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4755575

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one (CID 16636928) is (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is DVVLPTPDCLSNLR-CRPWPPNLSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-4-31-18-12-15(10-11-17(18)28)13-19-21(29)26(23(24)32-19)20-14(2)25(3)27(22(20)30)16-8-6-5-7-9-16/h5-13,24,28H,4H2,1-3H3/b19-13-,24-23-.
What are the key properties of (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 16636928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).