(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C16H16N6O4S — CID 6210687

IUPAC(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(Cn3cnc([N+](=O)[O-])n3)c2)NC1=S
InChIInChI=1S/C16H16N6O4S/c1-3-21-14(23)12(18-16(21)27)7-10-4-5-13(26-2)11(6-10)8-20-9-17-15(19-20)22(24)25/h4-7,9H,3,8H2,1-2H3,(H,18,27)/b12-7-
InChIKeyVQTZUQJTEDNBPK-GHXNOFRVSA-N
MW388.41 g/mol
LogP1.32
Rot. Bonds6

About (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 6210687) has the molecular formula C16H16N6O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
PubChem CID6210687
Molecular FormulaC16H16N6O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
SMILESCCN1C(=O)/C(=C/c2ccc(OC)c(Cn3cnc([N+](=O)[O-])n3)c2)NC1=S
InChIInChI=1S/C16H16N6O4S/c1-3-21-14(23)12(18-16(21)27)7-10-4-5-13(26-2)11(6-10)8-20-9-17-15(19-20)22(24)25/h4-7,9H,3,8H2,1-2H3,(H,18,27)/b12-7-
InChIKeyVQTZUQJTEDNBPK-GHXNOFRVSA-N
XLogP1.32
TPSA115.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-3-butyl-5-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545467
(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)-5-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545261
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5E)-5-[[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545415
(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19289846
(5E)-3-ethyl-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545317
(5E)-3-(3-methoxypropyl)-5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19547347
(5E)-5-[[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
CID 19545315
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5Z)-5-[[4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
CID 19548519

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 6210687) is (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2ccc(OC)c(Cn3cnc([N+](=O)[O-])n3)c2)NC1=S.
What is the InChIKey of (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
The InChIKey is VQTZUQJTEDNBPK-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H16N6O4S/c1-3-21-14(23)12(18-16(21)27)7-10-4-5-13(26-2)11(6-10)8-20-9-17-15(19-20)22(24)25/h4-7,9H,3,8H2,1-2H3,(H,18,27)/b12-7-.
What are the key properties of (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 388.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 6210687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).