5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H18N4O2S — CID 2914828

IUPAC5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S
InChIInChI=1S/C19H18N4O2S/c1-4-8-22-18(25)16(17(24)21-19(22)26)10-14-9-12(2)23(13(14)3)15-6-5-7-20-11-15/h4-7,9-11H,1,8H2,2-3H3,(H,21,24,26)
InChIKeyXSOJBIBLQOOXEN-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.30
Rot. Bonds4

About 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2914828) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2914828
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S
InChIInChI=1S/C19H18N4O2S/c1-4-8-22-18(25)16(17(24)21-19(22)26)10-14-9-12(2)23(13(14)3)15-6-5-7-20-11-15/h4-7,9-11H,1,8H2,2-3H3,(H,21,24,26)
InChIKeyXSOJBIBLQOOXEN-UHFFFAOYSA-N
XLogP2.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1003227
(5E)-5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1342941
3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 2172279
5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2900681
methyl 3-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1339967
4-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1342015
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3381230
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987056
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663
2-[3-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7328711
(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2914828) is 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cc(C)n(-c3cccnc3)c2C)C(=O)NC1=S.
What is the InChIKey of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XSOJBIBLQOOXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-4-8-22-18(25)16(17(24)21-19(22)26)10-14-9-12(2)23(13(14)3)15-6-5-7-20-11-15/h4-7,9-11H,1,8H2,2-3H3,(H,21,24,26).
What are the key properties of 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 366.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2914828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).