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

C17H15N3O9S — CID 59080227

IUPAC2-[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
SMILESCN1C(=O)C(=CC=C2Oc3ccc(SOOO)cc3N2C)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C17H15N3O9S/c1-18-11-7-9(30-29-28-26)3-5-12(11)27-13(18)6-4-10-15(23)19(2)17(25)20(16(10)24)8-14(21)22/h3-7,26H,8H2,1-2H3,(H,21,22)
InChIKeyKEOBBKTZXBZLAE-UHFFFAOYSA-N
MW437.39 g/mol
LogP1.22
Rot. Bonds6

About 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

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 (PubChem CID 59080227) has the molecular formula C17H15N3O9S and a molecular weight of 437.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59080227
Molecular FormulaC17H15N3O9S
Molecular Weight437.39 g/mol
Exact Mass437.05
IUPAC Name2-[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
SMILESCN1C(=O)C(=CC=C2Oc3ccc(SOOO)cc3N2C)C(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C17H15N3O9S/c1-18-11-7-9(30-29-28-26)3-5-12(11)27-13(18)6-4-10-15(23)19(2)17(25)20(16(10)24)8-14(21)22/h3-7,26H,8H2,1-2H3,(H,21,22)
InChIKeyKEOBBKTZXBZLAE-UHFFFAOYSA-N
XLogP1.22
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(5-amino-2-oxo-3-azoniaspiro[2.2]pentan-1-yl)butyl]-3-methyl-5-[4-[3-methyl-5-(trioxidanylsulfanyl)-1,3-benzoxazol-2-ylidene]but-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 59080267
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
[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
6-[2-[3-[3-(5-carboxypentyl)-5-(trioxidanylsulfanyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-sulfo-1,3-benzoxazol-3-yl]hexanoic acid
CID 72500605
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
2-[(5E)-5-[(2Z)-2-[3-ethyl-5-(methylperoxymethyl)-1,3-benzoxazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88996705
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
(2E)-2-[(2E)-2-[1-(4-carboxyphenyl)-4-isocyano-5-oxo-3-phenylpyrrol-2-ylidene]ethylidene]-3-methyl-1,3-benzoxazole-5-carboxylic acid
CID 22900416
ethyl (E,4Z)-2-cyano-4-(3,5-dimethyl-1,3-benzoxazol-2-ylidene)but-2-enoate
CID 164760842
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
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
2-[(2E)-2-benzylidene-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(=CC=C2Oc3ccc(SOOO)cc3N2C)C(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 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?
The InChIKey is KEOBBKTZXBZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O9S/c1-18-11-7-9(30-29-28-26)3-5-12(11)27-13(18)6-4-10-15(23)19(2)17(25)20(16(10)24)8-14(21)22/h3-7,26H,8H2,1-2H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 437.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59080227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).