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

C16H15ClN4OS — CID 135786722

IUPAC(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Cl)c1/C=C1/NC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C16H15ClN4OS/c1-3-20-14(11(17)9-18-20)8-12-15(22)21(16(23)19-12)13-7-5-4-6-10(13)2/h4-9H,3H2,1-2H3,(H,19,23)/b12-8+
InChIKeySFSFNMVMXYJPRP-XYOKQWHBSA-N
MW346.84 g/mol
LogP3.13
Rot. Bonds3

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

(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786722) has the molecular formula C16H15ClN4OS and a molecular weight of 346.84 g/mol. Its IUPAC name is (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786722
Molecular FormulaC16H15ClN4OS
Molecular Weight346.84 g/mol
Exact Mass346.07
IUPAC Name(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCCn1ncc(Cl)c1/C=C1/NC(=S)N(c2ccccc2C)C1=O
InChIInChI=1S/C16H15ClN4OS/c1-3-20-14(11(17)9-18-20)8-12-15(22)21(16(23)19-12)13-7-5-4-6-10(13)2/h4-9H,3H2,1-2H3,(H,19,23)/b12-8+
InChIKeySFSFNMVMXYJPRP-XYOKQWHBSA-N
XLogP3.13
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.13
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-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786580
(5Z)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 135786746
(5E)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813
(5Z)-3-(2-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6446511
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
(5E)-3-(2-methylphenyl)-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548055
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548068
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 135770942
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 135786722) is (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is CCn1ncc(Cl)c1/C=C1/NC(=S)N(c2ccccc2C)C1=O.
What is the InChIKey of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is SFSFNMVMXYJPRP-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H15ClN4OS/c1-3-20-14(11(17)9-18-20)8-12-15(22)21(16(23)19-12)13-7-5-4-6-10(13)2/h4-9H,3H2,1-2H3,(H,19,23)/b12-8+.
What are the key properties of (5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-chloro-1-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 346.84 g/mol, XLogP of 3.13, 3 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-ethylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).