(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H14ClN3OS2 — CID 9185178

IUPAC(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3OS2/c21-16-8-6-14(7-9-16)18-15(10-17-19(25)22-20(26)27-17)12-24(23-18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25,26)/b17-10-
InChIKeyLEYCMTCXQGFFSJ-YVLHZVERSA-N
MW411.94 g/mol
LogP4.74
Rot. Bonds4

About (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 9185178) has the molecular formula C20H14ClN3OS2 and a molecular weight of 411.94 g/mol. Its IUPAC name is (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID9185178
Molecular FormulaC20H14ClN3OS2
Molecular Weight411.94 g/mol
Exact Mass411.03
IUPAC Name(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClN3OS2/c21-16-8-6-14(7-9-16)18-15(10-17-19(25)22-20(26)27-17)12-24(23-18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25,26)/b17-10-
InChIKeyLEYCMTCXQGFFSJ-YVLHZVERSA-N
XLogP4.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17370411
5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4509240
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
CID 2387165
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4315391
(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 6135623
1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91419593
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6244728
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)-5-[(2,5-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6243032
(5Z)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140627904

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 9185178) is (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LEYCMTCXQGFFSJ-YVLHZVERSA-N. The full InChI is InChI=1S/C20H14ClN3OS2/c21-16-8-6-14(7-9-16)18-15(10-17-19(25)22-20(26)27-17)12-24(23-18)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,22,25,26)/b17-10-.
What are the key properties of (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.94 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 9185178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).