N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C22H17ClN4O2S2 — CID 43025743

IUPACN-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)cs1
InChIInChI=1S/C22H17ClN4O2S2/c1-13-10-15(23)8-9-19(13)27-20(29)18(25-21(27)30)11-16-12-31-22(24-16)26(14(2)28)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,30)/b18-11-
InChIKeyCRGOZOZVJSXSMI-WQRHYEAKSA-N
MW468.99 g/mol
LogP5.05
Rot. Bonds4

About N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 43025743) has the molecular formula C22H17ClN4O2S2 and a molecular weight of 468.99 g/mol. Its IUPAC name is N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID43025743
Molecular FormulaC22H17ClN4O2S2
Molecular Weight468.99 g/mol
Exact Mass468.05
IUPAC NameN-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)c1nc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)cs1
InChIInChI=1S/C22H17ClN4O2S2/c1-13-10-15(23)8-9-19(13)27-20(29)18(25-21(27)30)11-16-12-31-22(24-16)26(14(2)28)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,30)/b18-11-
InChIKeyCRGOZOZVJSXSMI-WQRHYEAKSA-N
XLogP5.05
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 43025745
N-(2-fluorophenyl)-N-[4-[(Z)-[1-(2-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 24510243
N-(4-methoxyphenyl)-N-[4-[(Z)-[5-oxo-1-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 24510284
(5E)-3-(4-chloro-2-methylphenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 29108764
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(3,5-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342775
N-(3-chlorophenyl)-N-[4-[(Z)-(methylcarbamothioylhydrazinylidene)methyl]-1,3-thiazol-2-yl]acetamide
CID 9071789
N-(3-chlorophenyl)-N-[4-[(Z)-(2,4-dioxoimidazolidin-1-yl)iminomethyl]-1,3-thiazol-2-yl]acetamide
CID 9351274
N-[(Z)-[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methylideneamino]acetamide
CID 9073997
(5Z)-3-(4-chloro-2-methylphenyl)-5-[(4-ethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342719
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(4-chloro-2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 29108775
(5Z)-3-(2-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 27718634
N-(2-fluorophenyl)-N-[4-[(E)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 43012017

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 43025743) is N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)c1nc(/C=C2\NC(=S)N(c3ccc(Cl)cc3C)C2=O)cs1.
What is the InChIKey of N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is CRGOZOZVJSXSMI-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2/c1-13-10-15(23)8-9-19(13)27-20(29)18(25-21(27)30)11-16-12-31-22(24-16)26(14(2)28)17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,30)/b18-11-.
What are the key properties of N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 468.99 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[1-(4-chloro-2-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 43025743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).