ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate

C21H18ClN3O4S — CID 12831515

IUPACethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)c1c(-c2ccc(Cl)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C21H18ClN3O4S/c1-3-28-20(26)25(21(27)29-4-2)18-17(13-9-11-14(22)12-10-13)23-19-24(18)15-7-5-6-8-16(15)30-19/h5-12H,3-4H2,1-2H3
InChIKeyIMDDVPPJSZJRLE-UHFFFAOYSA-N
MW443.91 g/mol
LogP5.99
Rot. Bonds4

About ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate

ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate (PubChem CID 12831515) has the molecular formula C21H18ClN3O4S and a molecular weight of 443.91 g/mol. Its IUPAC name is ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate
PubChem CID12831515
Molecular FormulaC21H18ClN3O4S
Molecular Weight443.91 g/mol
Exact Mass443.07
IUPAC Nameethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate
SMILESCCOC(=O)N(C(=O)OCC)c1c(-c2ccc(Cl)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C21H18ClN3O4S/c1-3-28-20(26)25(21(27)29-4-2)18-17(13-9-11-14(22)12-10-13)23-19-24(18)15-7-5-6-8-16(15)30-19/h5-12H,3-4H2,1-2H3
InChIKeyIMDDVPPJSZJRLE-UHFFFAOYSA-N
XLogP5.99
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate?
The IUPAC name of ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate (CID 12831515) is ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate.
What is the SMILES notation for ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate?
The canonical SMILES for ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate is CCOC(=O)N(C(=O)OCC)c1c(-c2ccc(Cl)cc2)nc2sc3ccccc3n12.
What is the InChIKey of ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate?
The InChIKey is IMDDVPPJSZJRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4S/c1-3-28-20(26)25(21(27)29-4-2)18-17(13-9-11-14(22)12-10-13)23-19-24(18)15-7-5-6-8-16(15)30-19/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate?
ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate has a molecular weight of 443.91 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]-N-ethoxycarbonylcarbamate is sourced from PubChem (CID 12831515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).