(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C15H13ClN4OS — CID 135786723

IUPAC(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S
InChIInChI=1S/C15H13ClN4OS/c1-9-5-3-4-6-12(9)20-14(21)11(18-15(20)22)7-13-10(16)8-17-19(13)2/h3-8H,1-2H3,(H,18,22)/b11-7+
InChIKeyFMDPEFKRRNZOHN-YRNVUSSQSA-N
MW332.82 g/mol
LogP2.64
Rot. Bonds2

About (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786723) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786723
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCc1ccccc1N1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S
InChIInChI=1S/C15H13ClN4OS/c1-9-5-3-4-6-12(9)20-14(21)11(18-15(20)22)7-13-10(16)8-17-19(13)2/h3-8H,1-2H3,(H,18,22)/b11-7+
InChIKeyFMDPEFKRRNZOHN-YRNVUSSQSA-N
XLogP2.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786722
(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548055
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547889
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5E)-5-[[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548025
(5Z)-3-(2-chlorophenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6447407
(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786592
(5E)-5-[[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548023

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 135786723) is (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1ccccc1N1C(=O)/C(=C\c2c(Cl)cnn2C)NC1=S.
What is the InChIKey of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is FMDPEFKRRNZOHN-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-9-5-3-4-6-12(9)20-14(21)11(18-15(20)22)7-13-10(16)8-17-19(13)2/h3-8H,1-2H3,(H,18,22)/b11-7+.
What are the key properties of (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 332.82 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).