diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate

C17H19N3O4S — CID 12874028

IUPACdiethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c1SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-15(21)11(16(22)24-4-2)10-19-12-6-5-7-13-14(12)25-17-18-8-9-20(13)17/h5-7,10,19H,3-4,8-9H2,1-2H3
InChIKeyBRGHARTXMMXTJB-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.39
Rot. Bonds6

About diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate

diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate (PubChem CID 12874028) 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-5-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate
PubChem CID12874028
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Namediethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cccc2c1SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C17H19N3O4S/c1-3-23-15(21)11(16(22)24-4-2)10-19-12-6-5-7-13-14(12)25-17-18-8-9-20(13)17/h5-7,10,19H,3-4,8-9H2,1-2H3
InChIKeyBRGHARTXMMXTJB-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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Related Compounds

CID 12874003
CID 12874003
CID 12892053
CID 12892053
CID 12892054
CID 12892054
CID 12892056
CID 12892056
CID 12892057
CID 12892057
CID 12892058
CID 12892058
CID 12892059
CID 12892059
CID 12892060
CID 12892060
CID 13338591
CID 13338591
CID 13338592
CID 13338592
CID 13338593
CID 13338593
CID 13338595
CID 13338595

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate (CID 12874028) is diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1cccc2c1SC1=NCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate?
The InChIKey is BRGHARTXMMXTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-23-15(21)11(16(22)24-4-2)10-19-12-6-5-7-13-14(12)25-17-18-8-9-20(13)17/h5-7,10,19H,3-4,8-9H2,1-2H3.
What are the key properties of diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-ylamino)methylidene]propanedioate?
diethyl 2-[(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-5-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-5-ylamino)methylidene]propanedioate is sourced from PubChem (CID 12874028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).