(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

C18H18ClN3O5S — CID 24524116

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESCc1cc(COC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)on1
InChIInChI=1S/C18H18ClN3O5S/c1-11-7-12(27-20-11)10-26-18(23)13-8-16-15(9-14(13)19)22-6-4-2-3-5-17(22)21-28(16,24)25/h7-9H,2-6,10H2,1H3
InChIKeyNMMYNOUHTXQKTK-UHFFFAOYSA-N
MW423.88 g/mol
LogP3.47
Rot. Bonds3

About (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate

(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (PubChem CID 24524116) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
PubChem CID24524116
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate
SMILESCc1cc(COC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)on1
InChIInChI=1S/C18H18ClN3O5S/c1-11-7-12(27-20-11)10-26-18(23)13-8-16-15(9-14(13)19)22-6-4-2-3-5-17(22)21-28(16,24)25/h7-9H,2-6,10H2,1H3
InChIKeyNMMYNOUHTXQKTK-UHFFFAOYSA-N
XLogP3.47
TPSA102.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate (CID 24524116) is (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is Cc1cc(COC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
The InChIKey is NMMYNOUHTXQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/c1-11-7-12(27-20-11)10-26-18(23)13-8-16-15(9-14(13)19)22-6-4-2-3-5-17(22)21-28(16,24)25/h7-9H,2-6,10H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxylate is sourced from PubChem (CID 24524116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).