(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C20H16N4O4S — CID 8824778

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H16N4O4S/c1-12-17(29-18(21-12)13-7-9-14(27-2)10-8-13)20(26)28-11-24-19(25)15-5-3-4-6-16(15)22-23-24/h3-10H,11H2,1-2H3
InChIKeyQTZPVEXKIOPMAF-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.05
Rot. Bonds5

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 8824778) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID8824778
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(-c2nc(C)c(C(=O)OCn3nnc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H16N4O4S/c1-12-17(29-18(21-12)13-7-9-14(27-2)10-8-13)20(26)28-11-24-19(25)15-5-3-4-6-16(15)22-23-24/h3-10H,11H2,1-2H3
InChIKeyQTZPVEXKIOPMAF-UHFFFAOYSA-N
XLogP3.05
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9135158
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2367823
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-propan-2-yloxybenzoate
CID 866910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 17456492
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chlorothiophene-2-carboxylate
CID 8024645
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylbenzoate
CID 7554658
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 2559101
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905
(4-methoxyphenyl)methyl-methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 7911386

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 8824778) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is COc1ccc(-c2nc(C)c(C(=O)OCn3nnc4ccccc4c3=O)s2)cc1.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QTZPVEXKIOPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-12-17(29-18(21-12)13-7-9-14(27-2)10-8-13)20(26)28-11-24-19(25)15-5-3-4-6-16(15)22-23-24/h3-10H,11H2,1-2H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8824778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).