diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate

C17H19N3O4S — CID 12892054

IUPACdiethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-15(21)12(16(22)24-4-2)10-19-11-5-6-13-14(9-11)25-17-18-7-8-20(13)17/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyUCGVFPMAXNCZPU-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.39
Rot. Bonds6

About diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate

diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate (PubChem CID 12892054) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate
PubChem CID12892054
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namediethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(c1)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-15(21)12(16(22)24-4-2)10-19-11-5-6-13-14(9-11)25-17-18-7-8-20(13)17/h5-6,9-10,19H,3-4,7-8H2,1-2H3
InChIKeyUCGVFPMAXNCZPU-UHFFFAOYSA-N
XLogP2.39
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.39
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-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate (CID 12892054) is diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2c(c1)SC1=NCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate?
The InChIKey is UCGVFPMAXNCZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-23-15(21)12(16(22)24-4-2)10-19-11-5-6-13-14(9-11)25-17-18-7-8-20(13)17/h5-6,9-10,19H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate?
diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate has a molecular weight of 361.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-ylamino)methylidene]propanedioate is sourced from PubChem (CID 12892054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).