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

C18H21N3O4S — CID 12892058

IUPACdiethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1C)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C18H21N3O4S/c1-4-24-16(22)12(17(23)25-5-2)10-20-13-9-14-15(8-11(13)3)26-18-19-6-7-21(14)18/h8-10,20H,4-7H2,1-3H3
InChIKeyPFWLKOGBIAUPRZ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.70
Rot. Bonds6

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

diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 12892058) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID12892058
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Namediethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1C)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C18H21N3O4S/c1-4-24-16(22)12(17(23)25-5-2)10-20-13-9-14-15(8-11(13)3)26-18-19-6-7-21(14)18/h8-10,20H,4-7H2,1-3H3
InChIKeyPFWLKOGBIAUPRZ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
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-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 12892058) is diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc2c(cc1C)SC1=NCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is PFWLKOGBIAUPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-24-16(22)12(17(23)25-5-2)10-20-13-9-14-15(8-11(13)3)26-18-19-6-7-21(14)18/h8-10,20H,4-7H2,1-3H3.
What are the key properties of diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-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 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-methyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12892058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).