(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H19N3O3S2 — CID 7679363

IUPAC(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C19H19N3O3S2/c1-12-15(17(23)22(20-12)13-6-3-2-4-7-13)10-16-18(24)21(19(26)27-16)11-14-8-5-9-25-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3/b16-10-/t14-,15+/m0/s1
InChIKeyFVKSMGCGVGWZEW-QKKJRQINSA-N
MW401.51 g/mol
LogP2.95
Rot. Bonds4

About (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7679363) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7679363
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C19H19N3O3S2/c1-12-15(17(23)22(20-12)13-6-3-2-4-7-13)10-16-18(24)21(19(26)27-16)11-14-8-5-9-25-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3/b16-10-/t14-,15+/m0/s1
InChIKeyFVKSMGCGVGWZEW-QKKJRQINSA-N
XLogP2.95
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.95
H-Bond Donors ≤ 50
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-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34258024
(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 45129241
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3752781
(5Z)-5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98143716
(5E)-3-(oxolan-2-ylmethyl)-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44785474
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
(5Z)-5-(cyclohex-3-en-1-ylmethylidene)-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6524243
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 7320210
(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068829

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7679363) is (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FVKSMGCGVGWZEW-QKKJRQINSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-15(17(23)22(20-12)13-6-3-2-4-7-13)10-16-18(24)21(19(26)27-16)11-14-8-5-9-25-14/h2-4,6-7,10,14-15H,5,8-9,11H2,1H3/b16-10-/t14-,15+/m0/s1.
What are the key properties of (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7679363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).