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

C19H23N3O4S — CID 12892056

IUPACdiethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C19H23N3O4S/c1-4-12-9-16-15(22-8-7-20-19(22)27-16)10-14(12)21-11-13(17(23)25-5-2)18(24)26-6-3/h9-11,21H,4-8H2,1-3H3
InChIKeyNMLMNNQAYYNOGX-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.95
Rot. Bonds7

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

diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 12892056) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID12892056
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Namediethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCN12)C(=O)OCC
InChIInChI=1S/C19H23N3O4S/c1-4-12-9-16-15(22-8-7-20-19(22)27-16)10-14(12)21-11-13(17(23)25-5-2)18(24)26-6-3/h9-11,21H,4-8H2,1-3H3
InChIKeyNMLMNNQAYYNOGX-UHFFFAOYSA-N
XLogP2.95
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.95
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

diethyl 2-[[3-(8-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl)propylamino]methylidene]propanedioate
CID 70506182
diethyl 2-[[3,4-dihydro-2H-pyrimido[2,1-b][1,3]benzothiazol-7-yl(methyl)amino]methylidene]propanedioate
CID 13338595
diethyl 2-[[2-(1-phenyl-4,5-dihydroimidazol-2-yl)hydrazinyl]methylidene]propanedioate
CID 139230238
diethyl 2-[[(4-methoxycarbonylthiophen-3-yl)amino]methylidene]propanedioate
CID 126455488
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
diethyl 2-[[3-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]-4-methylanilino]methylidene]propanedioate
CID 13133591
diethyl 2-[(2,5-difluoroanilino)methylidene]propanedioate
CID 2800566
2-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-ylcarbamoylamino)-3-methylpentanoic acid
CID 4903620
diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
CID 86628012
diethyl 2-[[(3-bromo-4-pyridinyl)amino]methylidene]propanedioate
CID 137391073
diethyl 2-[(3-aminoanilino)methylidene]propanedioate
CID 13394075
diethyl 2-[[(2-tert-butyl-5-methylpyrazol-3-yl)amino]methylidene]propanedioate
CID 2766161

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 12892056) is diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCOC(=O)C(=CNc1cc2c(cc1CC)SC1=NCCN12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is NMLMNNQAYYNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-4-12-9-16-15(22-8-7-20-19(22)27-16)10-14(12)21-11-13(17(23)25-5-2)18(24)26-6-3/h9-11,21H,4-8H2,1-3H3.
What are the key properties of diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate has a molecular weight of 389.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-ethyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12892056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).