2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C21H15N3O4S — CID 171350201

IUPAC2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O
InChIInChI=1S/C21H15N3O4S/c25-18(26)13-23-20(27)17(29-21(23)28)11-15-12-24(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-12H,13H2,(H,25,26)/b17-11-
InChIKeyNCQMSPMAMQRIIL-BOPFTXTBSA-N
MW405.44 g/mol
LogP3.66
Rot. Bonds5

About 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 171350201) has the molecular formula C21H15N3O4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID171350201
Molecular FormulaC21H15N3O4S
Molecular Weight405.44 g/mol
Exact Mass405.08
IUPAC Name2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O
InChIInChI=1S/C21H15N3O4S/c25-18(26)13-23-20(27)17(29-21(23)28)11-15-12-24(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-12H,13H2,(H,25,26)/b17-11-
InChIKeyNCQMSPMAMQRIIL-BOPFTXTBSA-N
XLogP3.66
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6314772
(5Z)-3-benzyl-5-[[3-(4-hydroxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 171345365
2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57328789
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 46233218
(5Z)-3-[(3-bromophenyl)methyl]-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 46233285
(5E)-5-[[3-(3,5-difluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 11856766
2-[4-oxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2909170
2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3659307
3-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2015276
2-[5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
CID 4704527
6-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6184140
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3585983

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 171350201) is 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O.
What is the InChIKey of 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NCQMSPMAMQRIIL-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H15N3O4S/c25-18(26)13-23-20(27)17(29-21(23)28)11-15-12-24(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-12H,13H2,(H,25,26)/b17-11-.
What are the key properties of 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 405.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 171350201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).