methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate

C18H17N3O3S — CID 89066019

IUPACmethyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)SC1=NC(c3ccc(N)cc3)CN12
InChIInChI=1S/C18H17N3O3S/c1-23-17(22)10-24-13-6-7-15-16(8-13)25-18-20-14(9-21(15)18)11-2-4-12(19)5-3-11/h2-8,14H,9-10,19H2,1H3
InChIKeyVPGRMKLOIDMDAS-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.84
Rot. Bonds4

About methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate

methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate (PubChem CID 89066019) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate
PubChem CID89066019
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Namemethyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate
SMILESCOC(=O)COc1ccc2c(c1)SC1=NC(c3ccc(N)cc3)CN12
InChIInChI=1S/C18H17N3O3S/c1-23-17(22)10-24-13-6-7-15-16(8-13)25-18-20-14(9-21(15)18)11-2-4-12(19)5-3-11/h2-8,14H,9-10,19H2,1H3
InChIKeyVPGRMKLOIDMDAS-UHFFFAOYSA-N
XLogP2.84
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate?
The IUPAC name of methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate (CID 89066019) is methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate is COC(=O)COc1ccc2c(c1)SC1=NC(c3ccc(N)cc3)CN12.
What is the InChIKey of methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate?
The InChIKey is VPGRMKLOIDMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-23-17(22)10-24-13-6-7-15-16(8-13)25-18-20-14(9-21(15)18)11-2-4-12(19)5-3-11/h2-8,14H,9-10,19H2,1H3.
What are the key properties of methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate?
methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate has a molecular weight of 355.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-aminophenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-6-yl]oxy]acetate is sourced from PubChem (CID 89066019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).