(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C24H23N5O4S — CID 19548048

IUPAC(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C24H23N5O4S/c1-14-7-5-6-8-20(14)28-23(30)19(25-24(28)34)12-17-9-10-21(33-4)18(11-17)13-27-16(3)22(29(31)32)15(2)26-27/h5-12H,13H2,1-4H3,(H,25,34)/b19-12+
InChIKeyLQMCBZHBQSZAFN-XDHOZWIPSA-N
MW477.55 g/mol
LogP4.04
Rot. Bonds6

About (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548048) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548048
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C24H23N5O4S/c1-14-7-5-6-8-20(14)28-23(30)19(25-24(28)34)12-17-9-10-21(33-4)18(11-17)13-27-16(3)22(29(31)32)15(2)26-27/h5-12H,13H2,1-4H3,(H,25,34)/b19-12+
InChIKeyLQMCBZHBQSZAFN-XDHOZWIPSA-N
XLogP4.04
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546253
(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547989
(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548066
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 673667
(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19549166
(5E)-5-[[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547975
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548396
(5Z)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510509
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 8947599
(5E)-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546923
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510508

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19548048) is (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is LQMCBZHBQSZAFN-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-14-7-5-6-8-20(14)28-23(30)19(25-24(28)34)12-17-9-10-21(33-4)18(11-17)13-27-16(3)22(29(31)32)15(2)26-27/h5-12H,13H2,1-4H3,(H,25,34)/b19-12+.
What are the key properties of (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 477.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).