(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione

C20H14N2O2S — CID 159927054

IUPAC(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C20H14N2O2S/c23-17-12-19(24)25-18(17)11-15-13-22(16-9-5-2-6-10-16)21-20(15)14-7-3-1-4-8-14/h1-11,13H,12H2/b18-11-
InChIKeyNZDQIHFDMDPWQP-WQRHYEAKSA-N
MW346.41 g/mol
LogP4.11
Rot. Bonds3

About (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione

(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione (PubChem CID 159927054) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione
PubChem CID159927054
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione
SMILESO=C1CC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C20H14N2O2S/c23-17-12-19(24)25-18(17)11-15-13-22(16-9-5-2-6-10-16)21-20(15)14-7-3-1-4-8-14/h1-11,13H,12H2/b18-11-
InChIKeyNZDQIHFDMDPWQP-WQRHYEAKSA-N
XLogP4.11
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3585983
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4315391
2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 171350201
3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3863473
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 3390592
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2003997
(5Z)-2-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 166610900
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-(4-fluorophenyl)imino-1,3-thiazolidin-2-one
CID 135782208
(5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
CID 135782207
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139075
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34260023
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione?
The IUPAC name of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione (CID 159927054) is (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione?
The canonical SMILES for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione is O=C1CC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)S1.
What is the InChIKey of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione?
The InChIKey is NZDQIHFDMDPWQP-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H14N2O2S/c23-17-12-19(24)25-18(17)11-15-13-22(16-9-5-2-6-10-16)21-20(15)14-7-3-1-4-8-14/h1-11,13H,12H2/b18-11-.
What are the key properties of (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione?
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione has a molecular weight of 346.41 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione is sourced from PubChem (CID 159927054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).