6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine

C25H24N4O3S — CID 71549588

IUPAC6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1Nc1nc2ccc(Cn3cnc4cc(OC)c(OC)cc43)cc2s1
InChIInChI=1S/C25H24N4O3S/c1-4-32-21-8-6-5-7-17(21)27-25-28-18-10-9-16(11-24(18)33-25)14-29-15-26-19-12-22(30-2)23(31-3)13-20(19)29/h5-13,15H,4,14H2,1-3H3,(H,27,28)
InChIKeyMSDBWUQBDFKYLO-UHFFFAOYSA-N
MW460.56 g/mol
LogP5.85
Rot. Bonds8

About 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine

6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine (PubChem CID 71549588) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
PubChem CID71549588
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccccc1Nc1nc2ccc(Cn3cnc4cc(OC)c(OC)cc43)cc2s1
InChIInChI=1S/C25H24N4O3S/c1-4-32-21-8-6-5-7-17(21)27-25-28-18-10-9-16(11-24(18)33-25)14-29-15-26-19-12-22(30-2)23(31-3)13-20(19)29/h5-13,15H,4,14H2,1-3H3,(H,27,28)
InChIKeyMSDBWUQBDFKYLO-UHFFFAOYSA-N
XLogP5.85
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine (CID 71549588) is 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine is CCOc1ccccc1Nc1nc2ccc(Cn3cnc4cc(OC)c(OC)cc43)cc2s1.
What is the InChIKey of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is MSDBWUQBDFKYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-4-32-21-8-6-5-7-17(21)27-25-28-18-10-9-16(11-24(18)33-25)14-29-15-26-19-12-22(30-2)23(31-3)13-20(19)29/h5-13,15H,4,14H2,1-3H3,(H,27,28).
What are the key properties of 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine?
6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 460.56 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,6-dimethoxybenzimidazol-1-yl)methyl]-N-(2-ethoxyphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71549588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).