methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C22H19N5O3S — CID 53476804

IUPACmethyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C22H19N5O3S/c1-29-8-7-27-18-10-14(22(28)30-2)3-5-15(18)26-21(27)17-11-23-20(25-17)13-4-6-19-16(9-13)24-12-31-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25)
InChIKeyIIIHXYGXWVSKFX-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 53476804) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID53476804
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Namemethyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C22H19N5O3S/c1-29-8-7-27-18-10-14(22(28)30-2)3-5-15(18)26-21(27)17-11-23-20(25-17)13-4-6-19-16(9-13)24-12-31-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25)
InChIKeyIIIHXYGXWVSKFX-UHFFFAOYSA-N
XLogP4.14
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 53476804) is methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is IIIHXYGXWVSKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c1-29-8-7-27-18-10-14(22(28)30-2)3-5-15(18)26-21(27)17-11-23-20(25-17)13-4-6-19-16(9-13)24-12-31-19/h3-6,9-12H,7-8H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 433.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 53476804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).