methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C22H23N3O6S — CID 133159007

IUPACmethyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CC(C(=O)OC)Oc4ccccc43)ccc21
InChIInChI=1S/C22H23N3O6S/c1-4-11-24-14(2)23-32(28,29)20-12-15(9-10-17(20)24)21(26)25-13-19(22(27)30-3)31-18-8-6-5-7-16(18)25/h5-10,12,19H,4,11,13H2,1-3H3
InChIKeyWETVWCABVXQSRA-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate

methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 133159007) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID133159007
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CC(C(=O)OC)Oc4ccccc43)ccc21
InChIInChI=1S/C22H23N3O6S/c1-4-11-24-14(2)23-32(28,29)20-12-15(9-10-17(20)24)21(26)25-13-19(22(27)30-3)31-18-8-6-5-7-16(18)25/h5-10,12,19H,4,11,13H2,1-3H3
InChIKeyWETVWCABVXQSRA-UHFFFAOYSA-N
XLogP2.60
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-[3-methyl-4-(2-methylpropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazine-7-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100771019
methyl (2R)-4-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94015147
methyl (2R)-4-(1-methylbenzimidazole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100775721
methyl (2R)-4-[3-(ethylsulfonylamino)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100786077
methyl (2R)-4-(3-methoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 27316848
methyl (2R)-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 100765130
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 22587532
(4-butyl-3-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-7-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 22587531
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
N-(3,4-dimethylphenyl)-N,3-dimethyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 100770739
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 133159007) is methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3CC(C(=O)OC)Oc4ccccc43)ccc21.
What is the InChIKey of methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is WETVWCABVXQSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-4-11-24-14(2)23-32(28,29)20-12-15(9-10-17(20)24)21(26)25-13-19(22(27)30-3)31-18-8-6-5-7-16(18)25/h5-10,12,19H,4,11,13H2,1-3H3.
What are the key properties of methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-1,1-dioxo-4-propyl-1λ6,2,4-benzothiadiazine-7-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 133159007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).