methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate

C19H24N2O5S — CID 58375830

IUPACmethyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate
SMILESCOC(=O)NCCN1C(=O)C2(CCCC2)Sc2cc(C)c(C(=O)OC)cc21
InChIInChI=1S/C19H24N2O5S/c1-12-10-15-14(11-13(12)16(22)25-2)21(9-8-20-18(24)26-3)17(23)19(27-15)6-4-5-7-19/h10-11H,4-9H2,1-3H3,(H,20,24)
InChIKeyNHZXLJCRIKRKTB-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.89
Rot. Bonds4

About methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate

methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate (PubChem CID 58375830) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate
PubChem CID58375830
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Namemethyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate
SMILESCOC(=O)NCCN1C(=O)C2(CCCC2)Sc2cc(C)c(C(=O)OC)cc21
InChIInChI=1S/C19H24N2O5S/c1-12-10-15-14(11-13(12)16(22)25-2)21(9-8-20-18(24)26-3)17(23)19(27-15)6-4-5-7-19/h10-11H,4-9H2,1-3H3,(H,20,24)
InChIKeyNHZXLJCRIKRKTB-UHFFFAOYSA-N
XLogP2.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate?
The IUPAC name of methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate (CID 58375830) is methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate.
What is the SMILES notation for methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate?
The canonical SMILES for methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate is COC(=O)NCCN1C(=O)C2(CCCC2)Sc2cc(C)c(C(=O)OC)cc21.
What is the InChIKey of methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate?
The InChIKey is NHZXLJCRIKRKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-12-10-15-14(11-13(12)16(22)25-2)21(9-8-20-18(24)26-3)17(23)19(27-15)6-4-5-7-19/h10-11H,4-9H2,1-3H3,(H,20,24).
What are the key properties of methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate?
methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methoxycarbonylamino)ethyl]-7-methyl-3-oxospiro[1,4-benzothiazine-2,1'-cyclopentane]-6-carboxylate is sourced from PubChem (CID 58375830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).