(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C23H21N5O4S — CID 19548519

IUPAC(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C23H21N5O4S/c1-15(17-6-4-3-5-7-17)27-22(29)19(24-23(27)33)13-16-8-9-20(32-2)18(12-16)14-26-11-10-21(25-26)28(30)31/h3-13,15H,14H2,1-2H3,(H,24,33)/b19-13-
InChIKeyUYUDVUJZIIHUNX-UYRXBGFRSA-N
MW463.52 g/mol
LogP3.67
Rot. Bonds7

About (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548519) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19548519
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C23H21N5O4S/c1-15(17-6-4-3-5-7-17)27-22(29)19(24-23(27)33)13-16-8-9-20(32-2)18(12-16)14-26-11-10-21(25-26)28(30)31/h3-13,15H,14H2,1-2H3,(H,24,33)/b19-13-
InChIKeyUYUDVUJZIIHUNX-UYRXBGFRSA-N
XLogP3.67
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.67
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

(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-(phenoxymethyl)phenyl]methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylideneimidazolidin-4-one
CID 5430606
(5Z)-5-[[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548485
(5Z)-5-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548382
(5Z)-3-(1-phenylethyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]imidazolidin-4-one
CID 19548400
(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6210687
(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 17376880
2-[[2-methoxy-5-[(Z)-[5-oxo-1-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenyl]methylsulfanyl]-4-phenyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 19548417
(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545467
(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548502
(5E)-5-[[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19548048
2-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]guanidine
CID 168590464

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548519) is (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is UYUDVUJZIIHUNX-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-15(17-6-4-3-5-7-17)27-22(29)19(24-23(27)33)13-16-8-9-20(32-2)18(12-16)14-26-11-10-21(25-26)28(30)31/h3-13,15H,14H2,1-2H3,(H,24,33)/b19-13-.
What are the key properties of (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 463.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).