3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

C16H13N3O3S2 — CID 2387166

IUPAC3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/b12-8-
InChIKeyDQPAROZMMGNIBJ-WQLSENKSSA-N
MW359.43 g/mol
LogP2.51
Rot. Bonds5

About 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid

3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (PubChem CID 2387166) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
PubChem CID2387166
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/b12-8-
InChIKeyDQPAROZMMGNIBJ-WQLSENKSSA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
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-((1,3-Diphenyl-1H-pyrazol-4-YL)methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5906152
5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
2-[(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6108879
3-(4-{[(4E)-5-Oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene]methyl}-3-phenyl-1H-pyrazol-1-YL)propanoic acid
CID 12005474
6-{(5Z)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}hexanoic acid
CID 1901773
3-[4-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2332919
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
3-[3-(4-Fluorophenyl)-4-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-1H-pyrazol-1-YL]propanoic acid
CID 12004458
US11649231, Example 1-24
CID 152164187
3-{(5Z)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
CID 1959452
(Z)-5-((3-(3-fluoro-4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-4-one
CID 2139084
3-(4-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-3-(4-methylphenyl)-1H-pyrazol-1-yl)propanoic acid
CID 145989987

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid (CID 2387166) is 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
The InChIKey is DQPAROZMMGNIBJ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/b12-8-.
What are the key properties of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid?
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2387166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).