(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C16H16N4O2S — CID 19546767

IUPAC(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2cn(C)nc2C)NC1=S
InChIInChI=1S/C16H16N4O2S/c1-10-11(9-19(2)18-10)8-12-15(21)20(16(23)17-12)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H,17,23)/b12-8+
InChIKeyCYNQKGYNDKXYEH-XYOKQWHBSA-N
MW328.40 g/mol
LogP2.00
Rot. Bonds3

About (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546767) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
PubChem CID19546767
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
SMILESCOc1ccccc1N1C(=O)/C(=C\c2cn(C)nc2C)NC1=S
InChIInChI=1S/C16H16N4O2S/c1-10-11(9-19(2)18-10)8-12-15(21)20(16(23)17-12)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H,17,23)/b12-8+
InChIKeyCYNQKGYNDKXYEH-XYOKQWHBSA-N
XLogP2.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19546813
(5E)-3-(2-methoxyphenyl)-5-(pyridin-2-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546803
(5E)-3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546801
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 24510506
(5E)-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19546802
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(quinolin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548955
(5Z)-3-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6434268
(5E)-3-(1,3-dimethylpyrazol-4-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 19548822
(5E)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548790
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
CID 6209982
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
CID 19548974

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546767) is (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccccc1N1C(=O)/C(=C\c2cn(C)nc2C)NC1=S.
What is the InChIKey of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
The InChIKey is CYNQKGYNDKXYEH-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-11(9-19(2)18-10)8-12-15(21)20(16(23)17-12)13-6-4-5-7-14(13)22-3/h4-9H,1-3H3,(H,17,23)/b12-8+.
What are the key properties of (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one?
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 328.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).