diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate

C21H27N3O4S — CID 12892057

IUPACdiethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2
InChIInChI=1S/C21H27N3O4S/c1-4-7-8-14-11-18-17(24-10-9-22-21(24)29-18)12-16(14)23-13-15(19(25)27-5-2)20(26)28-6-3/h11-13,23H,4-10H2,1-3H3
InChIKeyJGIXBHFALUJFHR-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.73
Rot. Bonds9

About diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate

diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 12892057) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID12892057
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Namediethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2
InChIInChI=1S/C21H27N3O4S/c1-4-7-8-14-11-18-17(24-10-9-22-21(24)29-18)12-16(14)23-13-15(19(25)27-5-2)20(26)28-6-3/h11-13,23H,4-10H2,1-3H3
InChIKeyJGIXBHFALUJFHR-UHFFFAOYSA-N
XLogP3.73
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.73
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-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 12892057) is diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2.
What is the InChIKey of diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is JGIXBHFALUJFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-4-7-8-14-11-18-17(24-10-9-22-21(24)29-18)12-16(14)23-13-15(19(25)27-5-2)20(26)28-6-3/h11-13,23H,4-10H2,1-3H3.
What are the key properties of diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate has a molecular weight of 417.53 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-butyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12892057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).