(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one

C19H18N3O2S+ — CID 35581510

IUPAC(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2\CSC(=O)N2)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)21-22(17)18-12-25-19(23)20-18/h2-10,17H,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyQGNOXISPCFYSFL-KRWDZBQOSA-O
MW352.44 g/mol
LogP3.41
Rot. Bonds3

About (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one

(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one (PubChem CID 35581510) has the molecular formula C19H18N3O2S+ and a molecular weight of 352.44 g/mol. Its IUPAC name is (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
PubChem CID35581510
Molecular FormulaC19H18N3O2S+
Molecular Weight352.44 g/mol
Exact Mass352.11
IUPAC Name(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2\CSC(=O)N2)cc1
InChIInChI=1S/C19H17N3O2S/c1-24-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)21-22(17)18-12-25-19(23)20-18/h2-10,17H,11-12H2,1H3/p+1/t17-/m0/s1
InChIKeyQGNOXISPCFYSFL-KRWDZBQOSA-O
XLogP3.41
TPSA53.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The IUPAC name of (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one (CID 35581510) is (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one.
What is the SMILES notation for (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The canonical SMILES for (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one is COc1ccc([C@@H]2CC(c3ccccc3)=N/[N+]2=C2\CSC(=O)N2)cc1.
What is the InChIKey of (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
The InChIKey is QGNOXISPCFYSFL-KRWDZBQOSA-O. The full InChI is InChI=1S/C19H17N3O2S/c1-24-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)21-22(17)18-12-25-19(23)20-18/h2-10,17H,11-12H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one?
(4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one has a molecular weight of 352.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-ium-2-ylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 35581510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).