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

C19H21N5O4S — CID 19545467

IUPAC(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)NC1=S
InChIInChI=1S/C19H21N5O4S/c1-3-4-7-23-18(25)16(21-19(23)29)9-13-5-6-17(28-2)14(8-13)11-22-12-15(10-20-22)24(26)27/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,21,29)/b16-9+
InChIKeyJNMHIRVKXHCODV-CXUHLZMHSA-N
MW415.48 g/mol
LogP2.71
Rot. Bonds8

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

(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19545467) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID19545467
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCCCN1C(=O)/C(=C\c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)NC1=S
InChIInChI=1S/C19H21N5O4S/c1-3-4-7-23-18(25)16(21-19(23)29)9-13-5-6-17(28-2)14(8-13)11-22-12-15(10-20-22)24(26)27/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,21,29)/b16-9+
InChIKeyJNMHIRVKXHCODV-CXUHLZMHSA-N
XLogP2.71
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.71
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)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288075
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(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)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19289846
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5Z)-3-butyl-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 166435037
(5E)-5-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547282
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19288322
(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547300
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5Z)-5-[(1-benzylpyrazol-4-yl)methylidene]-3-butyl-2-sulfanylideneimidazolidin-4-one
CID 51110726
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229

Frequently Asked Questions

What is the IUPAC name of (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19545467) is (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCCCN1C(=O)/C(=C\c2ccc(OC)c(Cn3cc([N+](=O)[O-])cn3)c2)NC1=S.
What is the InChIKey of (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is JNMHIRVKXHCODV-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-3-4-7-23-18(25)16(21-19(23)29)9-13-5-6-17(28-2)14(8-13)11-22-12-15(10-20-22)24(26)27/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,21,29)/b16-9+.
What are the key properties of (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 415.48 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19545467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).