(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate

C16H10N4O3S — CID 2597298

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H10N4O3S/c21-15-11-3-1-2-4-12(11)18-19-20(15)9-23-16(22)10-5-6-13-14(7-10)24-8-17-13/h1-8H,9H2
InChIKeyQLRVSADJZREDAU-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.22
Rot. Bonds3

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 2597298) has the molecular formula C16H10N4O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
PubChem CID2597298
Molecular FormulaC16H10N4O3S
Molecular Weight338.35 g/mol
Exact Mass338.05
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1
InChIInChI=1S/C16H10N4O3S/c21-15-11-3-1-2-4-12(11)18-19-20(15)9-23-16(22)10-5-6-13-14(7-10)24-8-17-13/h1-8H,9H2
InChIKeyQLRVSADJZREDAU-UHFFFAOYSA-N
XLogP2.22
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 6-chloropyridine-3-carboxylate
CID 2636773
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506134
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 7997507
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2636758
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204399
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595090
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 16529095
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539361
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 2566100
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(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 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate (CID 2597298) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate is O=C(OCn1nnc2ccccc2c1=O)c1ccc2ncsc2c1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is QLRVSADJZREDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S/c21-15-11-3-1-2-4-12(11)18-19-20(15)9-23-16(22)10-5-6-13-14(7-10)24-8-17-13/h1-8H,9H2.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 338.35 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2597298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).