(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H12ClN3O2S — CID 87519950

IUPAC(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)S1
InChIInChI=1S/C19H12ClN3O2S/c20-15-9-5-4-8-14(15)17-12(10-16-18(24)21-19(25)26-16)11-23(22-17)13-6-2-1-3-7-13/h1-11H,(H,21,24,25)/b16-10-
InChIKeyIMNDHCLNJKUKOX-YBEGLDIGSA-N
MW381.84 g/mol
LogP4.52
Rot. Bonds3

About (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87519950) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87519950
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)S1
InChIInChI=1S/C19H12ClN3O2S/c20-15-9-5-4-8-14(15)17-12(10-16-18(24)21-19(25)26-16)11-23(22-17)13-6-2-1-3-7-13/h1-11H,(H,21,24,25)/b16-10-
InChIKeyIMNDHCLNJKUKOX-YBEGLDIGSA-N
XLogP4.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4315391
5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173098079
(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87520341
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)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
CID 135782207
(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
1-(4-bromophenyl)-3-(2-chlorophenyl)pyrazole-4-carbaldehyde
CID 43324169
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]thiolane-2,4-dione
CID 159927054
(5Z)-4-(3,4-dimethylphenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
CID 135782203
(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-phenylimino-1,3-thiazolidin-2-one
CID 135782375

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87519950) is (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2Cl)S1.
What is the InChIKey of (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IMNDHCLNJKUKOX-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-15-9-5-4-8-14(15)17-12(10-16-18(24)21-19(25)26-16)11-23(22-17)13-6-2-1-3-7-13/h1-11H,(H,21,24,25)/b16-10-.
What are the key properties of (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87519950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).