(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione

C15H16N2O4S — CID 800792

IUPAC(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)s1
InChIInChI=1S/C15H16N2O4S/c1-9-4-5-11(22-9)7-12-13(18)16-15(20)17(14(12)19)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18,20)/b12-7+/t10-/m0/s1
InChIKeyPYZRUFWYEWOGBS-QVIVLVACSA-N
MW320.37 g/mol
LogP1.70
Rot. Bonds3

About (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione

(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 800792) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID800792
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2\C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)s1
InChIInChI=1S/C15H16N2O4S/c1-9-4-5-11(22-9)7-12-13(18)16-15(20)17(14(12)19)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18,20)/b12-7+/t10-/m0/s1
InChIKeyPYZRUFWYEWOGBS-QVIVLVACSA-N
XLogP1.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.70
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-ethyl-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126395367
(5E)-5-[(2,5-dimethylthiophen-3-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546264
(2R)-2-(5-methylthiophen-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198777
(2S)-2-(5-methylthiophen-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-4-one
CID 41198775
(5E)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 19546133
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
5-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3613212
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
(5Z)-3-ethyl-5-[(5-methylthiophen-2-yl)methylidene]imidazolidine-2,4-dione
CID 5411335
(5Z)-5-[(4-methylphenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6284045

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 800792) is (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2\C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)s1.
What is the InChIKey of (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is PYZRUFWYEWOGBS-QVIVLVACSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-4-5-11(22-9)7-12-13(18)16-15(20)17(14(12)19)8-10-3-2-6-21-10/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,18,20)/b12-7+/t10-/m0/s1.
What are the key properties of (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione?
(5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 320.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-methylthiophen-2-yl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 800792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).