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

C23H31N3O4S — CID 12892060

IUPACdiethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCCCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2
InChIInChI=1S/C23H31N3O4S/c1-4-7-8-9-10-16-13-20-19(26-12-11-24-23(26)31-20)14-18(16)25-15-17(21(27)29-5-2)22(28)30-6-3/h13-15,25H,4-12H2,1-3H3
InChIKeyNHFBJWBZVQUTTA-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.51
Rot. Bonds11

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

diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (PubChem CID 12892060) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
PubChem CID12892060
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Namediethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate
SMILESCCCCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2
InChIInChI=1S/C23H31N3O4S/c1-4-7-8-9-10-16-13-20-19(26-12-11-24-23(26)31-20)14-18(16)25-15-17(21(27)29-5-2)22(28)30-6-3/h13-15,25H,4-12H2,1-3H3
InChIKeyNHFBJWBZVQUTTA-UHFFFAOYSA-N
XLogP4.51
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate (CID 12892060) is diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is CCCCCCc1cc2c(cc1NC=C(C(=O)OCC)C(=O)OCC)N1CCN=C1S2.
What is the InChIKey of diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
The InChIKey is NHFBJWBZVQUTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-7-8-9-10-16-13-20-19(26-12-11-24-23(26)31-20)14-18(16)25-15-17(21(27)29-5-2)22(28)30-6-3/h13-15,25H,4-12H2,1-3H3.
What are the key properties of diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate?
diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate has a molecular weight of 445.59 g/mol, XLogP of 4.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(6-hexyl-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)amino]methylidene]propanedioate is sourced from PubChem (CID 12892060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).