(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

C23H16N4O6S — CID 4821422

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16N4O6S/c1-34-20-11-10-14(12-19(20)27(31)32)21(28)15-6-2-3-7-16(15)23(30)33-13-26-22(29)17-8-4-5-9-18(17)24-25-26/h2-12H,13H2,1H3
InChIKeyNVYNZOHMSOCLAS-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.47
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (PubChem CID 4821422) has the molecular formula C23H16N4O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
PubChem CID4821422
Molecular FormulaC23H16N4O6S
Molecular Weight476.47 g/mol
Exact Mass476.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
SMILESCSc1ccc(C(=O)c2ccccc2C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C23H16N4O6S/c1-34-20-11-10-14(12-19(20)27(31)32)21(28)15-6-2-3-7-16(15)23(30)33-13-26-22(29)17-8-4-5-9-18(17)24-25-26/h2-12H,13H2,1H3
InChIKeyNVYNZOHMSOCLAS-UHFFFAOYSA-N
XLogP3.47
TPSA134.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 7791935
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-nitro-4-piperidin-1-ylbenzoate
CID 4814604
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
phenyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 18081217
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2378060
(2,2-dichlorocyclopropyl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 16959890
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4262572
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41385776
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate
CID 41250909
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 6186016
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate (CID 4821422) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is CSc1ccc(C(=O)c2ccccc2C(=O)OCn2nnc3ccccc3c2=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
The InChIKey is NVYNZOHMSOCLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6S/c1-34-20-11-10-14(12-19(20)27(31)32)21(28)15-6-2-3-7-16(15)23(30)33-13-26-22(29)17-8-4-5-9-18(17)24-25-26/h2-12H,13H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate has a molecular weight of 476.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methylsulfanyl-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 4821422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).