dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate

C17H14N2O4S — CID 168648446

IUPACdimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nscc3c2)C=CC=C1
InChIInChI=1S/C17H14N2O4S/c1-22-16(20)13-5-3-4-8-19(15(13)17(21)23-2)12-6-7-14-11(9-12)10-24-18-14/h3-10H,1-2H3
InChIKeyKLKUWDRWPUSANL-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.79
Rot. Bonds3

About dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate

dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate (PubChem CID 168648446) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
PubChem CID168648446
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namedimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3nscc3c2)C=CC=C1
InChIInChI=1S/C17H14N2O4S/c1-22-16(20)13-5-3-4-8-19(15(13)17(21)23-2)12-6-7-14-11(9-12)10-24-18-14/h3-10H,1-2H3
InChIKeyKLKUWDRWPUSANL-UHFFFAOYSA-N
XLogP2.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-[2-(1-hydroxyethyl)-3H-benzimidazol-5-yl]azepine-2,3-dicarboxylate
CID 168646898
dimethyl 1-(1-methylbenzotriazol-5-yl)azepine-2,3-dicarboxylate
CID 168647233
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
2-[[6-[2,3-bis(methoxycarbonyl)azepin-1-yl]-1,3-benzothiazol-2-yl]sulfanyl]acetic acid
CID 168647749
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(3,4-dinitrophenyl)azepine-2,3-dicarboxylate
CID 168649718

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate (CID 168648446) is dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3nscc3c2)C=CC=C1.
What is the InChIKey of dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate?
The InChIKey is KLKUWDRWPUSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-22-16(20)13-5-3-4-8-19(15(13)17(21)23-2)12-6-7-14-11(9-12)10-24-18-14/h3-10H,1-2H3.
What are the key properties of dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate?
dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate has a molecular weight of 342.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2,1-benzothiazol-5-yl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).