ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate

C22H14N6O4 — CID 156623555

IUPACethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1
InChIInChI=1S/C22H14N6O4/c1-3-30-22(29)16(23-2)17-26-18(20-24-12-8-4-6-10-14(12)31-20)28-19(27-17)21-25-13-9-5-7-11-15(13)32-21/h4-11,16H,3H2,1H3
InChIKeyGGWNJHIRPDHWNB-UHFFFAOYSA-N
MW426.39 g/mol
LogP4.01
Rot. Bonds5

About ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate

ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate (PubChem CID 156623555) has the molecular formula C22H14N6O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate.

Molecular Properties

Compound Nameethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
PubChem CID156623555
Molecular FormulaC22H14N6O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Nameethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate
SMILES[C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1
InChIInChI=1S/C22H14N6O4/c1-3-30-22(29)16(23-2)17-26-18(20-24-12-8-4-6-10-14(12)31-20)28-19(27-17)21-25-13-9-5-7-11-15(13)32-21/h4-11,16H,3H2,1H3
InChIKeyGGWNJHIRPDHWNB-UHFFFAOYSA-N
XLogP4.01
TPSA121.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate with MolForge

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Related Compounds

ethyl 2-isocyano-2-[4-(4,5,6,7-tetrafluoro-1,3-benzoxazol-2-yl)-6-(4,5,6-trifluoro-7-methyl-1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]acetate
CID 170683263
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
ethyl N-[1-(1,3-benzoxazol-2-ylsulfanyl)-2,2,2-trichloroethyl]carbamate
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1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
CID 640725
3-amino-2-[2-(1,3-benzoxazol-2-yl)phenyl]propanoic acid
CID 117453529
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-(5-methyl-1,3-benzoxazol-2-yl)benzoate
CID 97033546
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
ethyl 4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 24599468
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
(2R)-2-amino-N-[2-(1,3-benzoxazol-2-yl)phenyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate?
The IUPAC name of ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate (CID 156623555) is ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate.
What is the SMILES notation for ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate?
The canonical SMILES for ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate is [C-]#[N+]C(C(=O)OCC)c1nc(-c2nc3ccccc3o2)nc(-c2nc3ccccc3o2)n1.
What is the InChIKey of ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate?
The InChIKey is GGWNJHIRPDHWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O4/c1-3-30-22(29)16(23-2)17-26-18(20-24-12-8-4-6-10-14(12)31-20)28-19(27-17)21-25-13-9-5-7-11-15(13)32-21/h4-11,16H,3H2,1H3.
What are the key properties of ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate?
ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate has a molecular weight of 426.39 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,6-bis(1,3-benzoxazol-2-yl)-1,3,5-triazin-2-yl]-2-isocyanoacetate is sourced from PubChem (CID 156623555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).