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

C19H19N3O3S2 — CID 45129241

IUPAC(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\SC(=S)N(CC2CCCO2)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/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3/b16-10-
InChIKeyLPNKTXKYNXEHSZ-YBEGLDIGSA-N
MW401.51 g/mol
LogP2.85
Rot. Bonds4

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

(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 45129241) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID45129241
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\SC(=S)N(CC2CCCO2)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/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3/b16-10-
InChIKeyLPNKTXKYNXEHSZ-YBEGLDIGSA-N
XLogP2.85
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.85
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'}

Analyze (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045
1-ethyl-4-methyl-2-oxo-5-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 5265106
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126140831
(5E)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(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
(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
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344079
5-[[4-(diethylamino)phenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3734836
(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6861157
[2-methoxy-4-[[4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 2892271
(5Z)-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 7320210
5-[(3-bromophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3113860

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\SC(=S)N(CC2CCCO2)C1=O.
What is the InChIKey of (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LPNKTXKYNXEHSZ-YBEGLDIGSA-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/h2-4,6-7,10,14,20H,5,8-9,11H2,1H3/b16-10-.
What are the key properties of (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 45129241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).