(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H17N3OS2 — CID 19580595

IUPAC(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(C)cc1/C=C1/SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C17H17N3OS2/c1-12-14(11-19(2)18-12)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3/b15-10+
InChIKeyRBGJHETUAJPMRB-XNTDXEJSSA-N
MW343.48 g/mol
LogP3.17
Rot. Bonds4

About (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 19580595) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID19580595
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(C)cc1/C=C1/SC(=S)N(CCc2ccccc2)C1=O
InChIInChI=1S/C17H17N3OS2/c1-12-14(11-19(2)18-12)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3/b15-10+
InChIKeyRBGJHETUAJPMRB-XNTDXEJSSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
US11649231, Example 1-37
CID 150647632
2-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1526715
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
(5E)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316503
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2387166
1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24792825
2-methyl-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]indoline
CID 24793569
5-[(1-acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1803739
2-[5-[[3-(4-Methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
CID 4064091

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 19580595) is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1nn(C)cc1/C=C1/SC(=S)N(CCc2ccccc2)C1=O.
What is the InChIKey of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RBGJHETUAJPMRB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-12-14(11-19(2)18-12)10-15-16(21)20(17(22)23-15)9-8-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3/b15-10+.
What are the key properties of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 19580595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).