[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C21H19ClN2O5S — CID 46825641

IUPAC[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN2O5S/c1-2-24(21-23-15-6-3-4-7-17(15)30-21)18(25)12-29-20(26)13-10-14(22)19-16(11-13)27-8-5-9-28-19/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3
InChIKeyXWTDXVZRSXBCPL-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.32
Rot. Bonds5

About [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 46825641) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID46825641
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESCCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN2O5S/c1-2-24(21-23-15-6-3-4-7-17(15)30-21)18(25)12-29-20(26)13-10-14(22)19-16(11-13)27-8-5-9-28-19/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3
InChIKeyXWTDXVZRSXBCPL-UHFFFAOYSA-N
XLogP4.32
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 40767233
N-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18193246
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 28605400
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 35152215
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 28585999
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737535
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703152
(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655697
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 28569671

Frequently Asked Questions

What is the IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 46825641) is [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is CCN(C(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc2ccccc2s1.
What is the InChIKey of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is XWTDXVZRSXBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-2-24(21-23-15-6-3-4-7-17(15)30-21)18(25)12-29-20(26)13-10-14(22)19-16(11-13)27-8-5-9-28-19/h3-4,6-7,10-11H,2,5,8-9,12H2,1H3.
What are the key properties of [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 46825641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).