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

C14H10BrFN4OS — CID 135786592

IUPAC(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCn1ncc(Br)c1/C=C1/NC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H10BrFN4OS/c1-19-12(10(15)7-17-19)6-11-13(21)20(14(22)18-11)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,18,22)/b11-6+
InChIKeyCCWRKVKQSQGTII-IZZDOVSWSA-N
MW381.23 g/mol
LogP2.58
Rot. Bonds2

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

(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 135786592) has the molecular formula C14H10BrFN4OS and a molecular weight of 381.23 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID135786592
Molecular FormulaC14H10BrFN4OS
Molecular Weight381.23 g/mol
Exact Mass379.97
IUPAC Name(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCn1ncc(Br)c1/C=C1/NC(=S)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C14H10BrFN4OS/c1-19-12(10(15)7-17-19)6-11-13(21)20(14(22)18-11)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,18,22)/b11-6+
InChIKeyCCWRKVKQSQGTII-IZZDOVSWSA-N
XLogP2.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.58
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)-3-(4-methylphenyl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6209307
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545849
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 135786723
(5E)-3-(3,5-dimethylphenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9342484
(5E)-5-[(4-bromo-1-ethylpyrazol-5-yl)methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 135770942
(5E)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 19545860
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5Z)-5-[(2,4-dimethylphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 6445774
(5E)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 1487296
(5E)-5-[(3-fluorophenyl)methylidene]-3-(4-propan-2-ylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 26495085
(5E)-5-[(4-chloro-1-methylpyrazol-5-yl)methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 135786581
(5Z)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylideneimidazolidin-4-one
CID 102366539

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one (CID 135786592) is (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is Cn1ncc(Br)c1/C=C1/NC(=S)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CCWRKVKQSQGTII-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H10BrFN4OS/c1-19-12(10(15)7-17-19)6-11-13(21)20(14(22)18-11)9-4-2-8(16)3-5-9/h2-7H,1H3,(H,18,22)/b11-6+.
What are the key properties of (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 381.23 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromo-1-methylpyrazol-5-yl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 135786592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).