(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid

C22H30N2O6S — CID 70373765

IUPAC(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid
SMILESCCCCCCCCC(=O)OCN1C(C)=CN2c3ccccc3SC12.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O2S.C2H2O4/c1-3-4-5-6-7-8-13-19(23)24-15-22-16(2)14-21-17-11-9-10-12-18(17)25-20(21)22;3-1(4)2(5)6/h9-12,14,20H,3-8,13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWCVNLZUQFICBFL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.47
Rot. Bonds9

About (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid

(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid (PubChem CID 70373765) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid.

Molecular Properties

Compound Name(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid
PubChem CID70373765
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Name(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid
SMILESCCCCCCCCC(=O)OCN1C(C)=CN2c3ccccc3SC12.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O2S.C2H2O4/c1-3-4-5-6-7-8-13-19(23)24-15-22-16(2)14-21-17-11-9-10-12-18(17)25-20(21)22;3-1(4)2(5)6/h9-12,14,20H,3-8,13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWCVNLZUQFICBFL-UHFFFAOYSA-N
XLogP4.47
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl heptadecanoate
CID 522569
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
phenacyl tetradecanoate
CID 15920280
2-phenoxyethyl pentadecanoate
CID 21424175
phenacyl octadecanoate
CID 14178755
2-phenoxyethyl undecanoate
CID 54508523
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
3-hexyl-2H-1,3-benzothiazole-2-thiol
CID 54483251
S-(3-heptyl-2H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 155319447
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid?
The IUPAC name of (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid (CID 70373765) is (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid.
What is the SMILES notation for (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid?
The canonical SMILES for (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid is CCCCCCCCC(=O)OCN1C(C)=CN2c3ccccc3SC12.O=C(O)C(=O)O.
What is the InChIKey of (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid?
The InChIKey is WCVNLZUQFICBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S.C2H2O4/c1-3-4-5-6-7-8-13-19(23)24-15-22-16(2)14-21-17-11-9-10-12-18(17)25-20(21)22;3-1(4)2(5)6/h9-12,14,20H,3-8,13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid?
(2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid has a molecular weight of 450.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3aH-imidazo[2,1-b][1,3]benzothiazol-3-yl)methyl nonanoate;oxalic acid is sourced from PubChem (CID 70373765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).