methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate

C17H12N2O2S — CID 674312

IUPACmethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-7-8-14-15(9-12)22-17-18-13(10-19(14)17)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyBGCVFSXZSIZOFY-UHFFFAOYSA-N
MW308.36 g/mol
LogP4.00
Rot. Bonds2

About methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate

methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate (PubChem CID 674312) has the molecular formula C17H12N2O2S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
PubChem CID674312
Molecular FormulaC17H12N2O2S
Molecular Weight308.36 g/mol
Exact Mass308.06
IUPAC Namemethyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12
InChIInChI=1S/C17H12N2O2S/c1-21-16(20)12-7-8-14-15(9-12)22-17-18-13(10-19(14)17)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyBGCVFSXZSIZOFY-UHFFFAOYSA-N
XLogP4.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate (CID 674312) is methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12.
What is the InChIKey of methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
The InChIKey is BGCVFSXZSIZOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2S/c1-21-16(20)12-7-8-14-15(9-12)22-17-18-13(10-19(14)17)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate?
methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylimidazo[2,1-b][1,3]benzothiazole-6-carboxylate is sourced from PubChem (CID 674312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).