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

C18H21N3O4S — CID 12874003

IUPACdiethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)N1C(=NCC1C)S2)C(=O)OCC
InChIInChI=1S/C18H21N3O4S/c1-4-24-16(22)13(17(23)25-5-2)10-19-12-6-7-15-14(8-12)21-11(3)9-20-18(21)26-15/h6-8,10-11,19H,4-5,9H2,1-3H3
InChIKeyZBPMJIVLXFFDLD-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.78
Rot. Bonds6

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

diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 12874003) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID12874003
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namediethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)N1C(=NCC1C)S2)C(=O)OCC
InChIInChI=1S/C18H21N3O4S/c1-4-24-16(22)13(17(23)25-5-2)10-19-12-6-7-15-14(8-12)21-11(3)9-20-18(21)26-15/h6-8,10-11,19H,4-5,9H2,1-3H3
InChIKeyZBPMJIVLXFFDLD-UHFFFAOYSA-N
XLogP2.78
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.78
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-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 12874003) is diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2c(c1)N1C(=NCC1C)S2)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is ZBPMJIVLXFFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-24-16(22)13(17(23)25-5-2)10-19-12-6-7-15-14(8-12)21-11(3)9-20-18(21)26-15/h6-8,10-11,19H,4-5,9H2,1-3H3.
What are the key properties of diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate has a molecular weight of 375.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(1-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12874003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).