[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate

C18H17N3O6 — CID 123589774

IUPAC[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
SMILESCCN1C(=CC=C2C(=O)N(C)C(=O)N(COC=O)C2=O)Oc2ccccc21
InChIInChI=1S/C18H17N3O6/c1-3-20-13-6-4-5-7-14(13)27-15(20)9-8-12-16(23)19(2)18(25)21(17(12)24)10-26-11-22/h4-9,11H,3,10H2,1-2H3
InChIKeyZMKVVHKHRNZREI-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.22
Rot. Bonds5

About [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate

[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate (PubChem CID 123589774) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate.

Molecular Properties

Compound Name[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
PubChem CID123589774
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
SMILESCCN1C(=CC=C2C(=O)N(C)C(=O)N(COC=O)C2=O)Oc2ccccc21
InChIInChI=1S/C18H17N3O6/c1-3-20-13-6-4-5-7-14(13)27-15(20)9-8-12-16(23)19(2)18(25)21(17(12)24)10-26-11-22/h4-9,11H,3,10H2,1-2H3
InChIKeyZMKVVHKHRNZREI-UHFFFAOYSA-N
XLogP1.22
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038833
3-[(2Z)-2-[(2Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
CID 97103384
2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate
CID 89220616
amino 3-[(2Z)-2-[(E)-4-(1,3-dibutyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 149027720
1,3-dibutyl-5-[(E,4Z)-4-[3-[3-(trioxidanylsulfanyl)propyl]-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 59787327
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 768647
2-[3-methyl-5-[2-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 59080227
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931
ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
CID 54249326
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868

Frequently Asked Questions

What is the IUPAC name of [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate?
The IUPAC name of [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate (CID 123589774) is [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate.
What is the SMILES notation for [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate?
The canonical SMILES for [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate is CCN1C(=CC=C2C(=O)N(C)C(=O)N(COC=O)C2=O)Oc2ccccc21.
What is the InChIKey of [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate?
The InChIKey is ZMKVVHKHRNZREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-3-20-13-6-4-5-7-14(13)27-15(20)9-8-12-16(23)19(2)18(25)21(17(12)24)10-26-11-22/h4-9,11H,3,10H2,1-2H3.
What are the key properties of [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate?
[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate has a molecular weight of 371.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate is sourced from PubChem (CID 123589774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).