3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C20H19N3O3S2 — CID 57230682

IUPAC3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC=C1SC(=S)N(CCC(=O)O)C1=O
InChIInChI=1S/C20H19N3O3S2/c1-13-16(14(2)23(21-13)15-7-4-3-5-8-15)9-6-10-17-19(26)22(20(27)28-17)12-11-18(24)25/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyREUDWAGQVNLPSY-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.72
Rot. Bonds6

About 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 57230682) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
PubChem CID57230682
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1C=CC=C1SC(=S)N(CCC(=O)O)C1=O
InChIInChI=1S/C20H19N3O3S2/c1-13-16(14(2)23(21-13)15-7-4-3-5-8-15)9-6-10-17-19(26)22(20(27)28-17)12-11-18(24)25/h3-10H,11-12H2,1-2H3,(H,24,25)
InChIKeyREUDWAGQVNLPSY-UHFFFAOYSA-N
XLogP3.72
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40722890
3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57113395
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71574991
(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9353116
3-[2,5-dioxo-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pyrrolidin-1-yl]propanoic acid
CID 6177941
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
N-(2,3-dimethylphenyl)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204514

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The IUPAC name of 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 57230682) is 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is Cc1nn(-c2ccccc2)c(C)c1C=CC=C1SC(=S)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
The InChIKey is REUDWAGQVNLPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-13-16(14(2)23(21-13)15-7-4-3-5-8-15)9-6-10-17-19(26)22(20(27)28-17)12-11-18(24)25/h3-10H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?
3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 57230682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).