methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate

C31H32N4O2S — CID 58217258

IUPACmethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2C1CCCCCCC1
InChIInChI=1S/C31H32N4O2S/c1-37-30(36)22-17-18-27-26(19-22)33-29(35(27)23-13-8-3-2-4-9-14-23)24-15-10-16-25-28(24)38-31(34-25)32-20-21-11-6-5-7-12-21/h5-7,10-12,15-19,23H,2-4,8-9,13-14,20H2,1H3,(H,32,34)
InChIKeyLTVLXWCSQUMYDY-UHFFFAOYSA-N
MW524.69 g/mol
LogP8.00
Rot. Bonds6

About methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate

methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate (PubChem CID 58217258) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate
PubChem CID58217258
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC Namemethyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2C1CCCCCCC1
InChIInChI=1S/C31H32N4O2S/c1-37-30(36)22-17-18-27-26(19-22)33-29(35(27)23-13-8-3-2-4-9-14-23)24-15-10-16-25-28(24)38-31(34-25)32-20-21-11-6-5-7-12-21/h5-7,10-12,15-19,23H,2-4,8-9,13-14,20H2,1H3,(H,32,34)
InChIKeyLTVLXWCSQUMYDY-UHFFFAOYSA-N
XLogP8.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate (CID 58217258) is methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(NCc4ccccc4)sc13)n2C1CCCCCCC1.
What is the InChIKey of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate?
The InChIKey is LTVLXWCSQUMYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2S/c1-37-30(36)22-17-18-27-26(19-22)33-29(35(27)23-13-8-3-2-4-9-14-23)24-15-10-16-25-28(24)38-31(34-25)32-20-21-11-6-5-7-12-21/h5-7,10-12,15-19,23H,2-4,8-9,13-14,20H2,1H3,(H,32,34).
What are the key properties of methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate?
methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 8.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(benzylamino)-1,3-benzothiazol-7-yl]-1-cyclooctylbenzimidazole-5-carboxylate is sourced from PubChem (CID 58217258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).