diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate

C21H27N3O4S — CID 12892059

IUPACdiethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C21H27N3O4S/c1-6-27-18(25)14(19(26)28-7-2)12-23-15-10-13(21(3,4)5)11-16-17(15)29-20-22-8-9-24(16)20/h10-12,23H,6-9H2,1-5H3
InChIKeyDETBHQPKCZMOJX-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.69
Rot. Bonds6

About diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate

diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate (PubChem CID 12892059) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate
PubChem CID12892059
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namediethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C21H27N3O4S/c1-6-27-18(25)14(19(26)28-7-2)12-23-15-10-13(21(3,4)5)11-16-17(15)29-20-22-8-9-24(16)20/h10-12,23H,6-9H2,1-5H3
InChIKeyDETBHQPKCZMOJX-UHFFFAOYSA-N
XLogP3.69
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate (CID 12892059) is diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc(C(C)(C)C)cc2c1SC1=NCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate?
The InChIKey is DETBHQPKCZMOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-6-27-18(25)14(19(26)28-7-2)12-23-15-10-13(21(3,4)5)11-16-17(15)29-20-22-8-9-24(16)20/h10-12,23H,6-9H2,1-5H3.
What are the key properties of diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate?
diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate has a molecular weight of 417.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(7-tert-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12892059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).