(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

C18H15N3O3S — CID 2125037

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H15N3O3S/c1-25-14-9-6-13(7-10-14)8-11-17(22)24-12-21-18(23)15-4-2-3-5-16(15)19-20-21/h2-11H,12H2,1H3/b11-8+
InChIKeyGQRXHEQVNDKIQD-DHZHZOJOSA-N
MW353.40 g/mol
LogP2.73
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 2125037) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID2125037
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(/C=C/C(=O)OCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C18H15N3O3S/c1-25-14-9-6-13(7-10-14)8-11-17(22)24-12-21-18(23)15-4-2-3-5-16(15)19-20-21/h2-11H,12H2,1H3/b11-8+
InChIKeyGQRXHEQVNDKIQD-DHZHZOJOSA-N
XLogP2.73
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 4023290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4558981
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4019555
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7725154
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-nitrophenyl)prop-2-enoate
CID 3325026
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3997259
(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 propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 16607791
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate (CID 2125037) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(/C=C/C(=O)OCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is GQRXHEQVNDKIQD-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-25-14-9-6-13(7-10-14)8-11-17(22)24-12-21-18(23)15-4-2-3-5-16(15)19-20-21/h2-11H,12H2,1H3/b11-8+.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 353.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (E)-3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 2125037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).