ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

C23H17N3O5S2 — CID 92531342

IUPACethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C/c2cccc(O)c2)SC1=S
InChIInChI=1S/C23H17N3O5S2/c1-2-31-22(30)19-17(20(28)26(24-19)15-8-4-3-5-9-15)13-25-21(29)18(33-23(25)32)12-14-7-6-10-16(27)11-14/h3-13,27H,2H2,1H3/b17-13+,18-12-
InChIKeyAVOVUJKJWVMOFW-SXYCWNMWSA-N
MW479.54 g/mol
LogP3.44
Rot. Bonds5

About ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate

ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (PubChem CID 92531342) has the molecular formula C23H17N3O5S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
PubChem CID92531342
Molecular FormulaC23H17N3O5S2
Molecular Weight479.54 g/mol
Exact Mass479.06
IUPAC Nameethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C/c2cccc(O)c2)SC1=S
InChIInChI=1S/C23H17N3O5S2/c1-2-31-22(30)19-17(20(28)26(24-19)15-8-4-3-5-9-15)13-25-21(29)18(33-23(25)32)12-14-7-6-10-16(27)11-14/h3-13,27H,2H2,1H3/b17-13+,18-12-
InChIKeyAVOVUJKJWVMOFW-SXYCWNMWSA-N
XLogP3.44
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92857771
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5467868
ethyl (4Z)-5-oxo-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazole-3-carboxylate
CID 6154845
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322
methyl 2-[(5E)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197753
3-(2-ethylphenyl)-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514327
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
ethyl 4-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 19174534
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 122713846
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
2-carboxy-4-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenolate
CID 54705517

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate (CID 92531342) is ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)/C(=C/c2cccc(O)c2)SC1=S.
What is the InChIKey of ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
The InChIKey is AVOVUJKJWVMOFW-SXYCWNMWSA-N. The full InChI is InChI=1S/C23H17N3O5S2/c1-2-31-22(30)19-17(20(28)26(24-19)15-8-4-3-5-9-15)13-25-21(29)18(33-23(25)32)12-14-7-6-10-16(27)11-14/h3-13,27H,2H2,1H3/b17-13+,18-12-.
What are the key properties of ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate?
ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 92531342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).