2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one

C72H68N12O4S4 — CID 139194097

IUPAC2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one
SMILESCn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21
InChIInChI=1S/4C18H17N3OS/c4*1-18(2,17-19-13-9-5-6-10-14(13)20(17)3)21-16(22)12-8-4-7-11-15(12)23-21/h4*4-11H,1-3H3
InChIKeyQWWJNSBEPHJXET-UHFFFAOYSA-N
MW1293.68 g/mol
LogP14.93
Rot. Bonds8

About 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one

2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one (PubChem CID 139194097) has the molecular formula C72H68N12O4S4 and a molecular weight of 1293.68 g/mol. Its IUPAC name is 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one
PubChem CID139194097
Molecular FormulaC72H68N12O4S4
Molecular Weight1293.68 g/mol
Exact Mass1292.44
IUPAC Name2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one
SMILESCn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21
InChIInChI=1S/4C18H17N3OS/c4*1-18(2,17-19-13-9-5-6-10-14(13)20(17)3)21-16(22)12-8-4-7-11-15(12)23-21/h4*4-11H,1-3H3
InChIKeyQWWJNSBEPHJXET-UHFFFAOYSA-N
XLogP14.93
TPSA159.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.68
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Related Compounds

N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide;N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide
CID 68762482
N-[(3R)-1-cyclohexylpyrrolidin-3-yl]-N-methyl-4-(2-methylbenzimidazol-1-yl)benzamide;N-methyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]benzamide
CID 68762556
N-[(3R)-1-cyclobutylpyrrolidin-3-yl]-N-ethyl-4-(2-methylbenzimidazol-1-yl)benzamide;N-ethyl-4-(2-methylbenzimidazol-1-yl)-N-[(3R)-1-propan-2-ylpyrrolidin-3-yl]benzamide
CID 68796651
1-N,4-N-dimethyl-1-N,4-N-bis[3-(1-methylbenzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide
CID 117983800
formic acid;4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N-(2-methylphenyl)sulfanylbenzamide
CID 142131961
Ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 143543936
N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-3-methyl-N-prop-2-enylbenzamide;N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide;N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-5-methyl-N-propylthiophene-2-carboxamide;N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide;N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 157087885
N-[(1-butylbenzimidazol-2-yl)methyl]-2,3-difluoro-N-(3-methylbutyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-2,5-difluoro-N-(3-methylbutyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-2,3-difluoro-N-(2-methylpropyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-2,3-difluoro-N-pentylbenzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-2,5-difluoro-N-pentylbenzamide;N-butyl-N-[(1-butylbenzimidazol-2-yl)methyl]-2,5-difluorobenzamide
CID 157244393
N-butyl-2,5-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]benzamide;2,3-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;2,3-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;2,5-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide;2,3-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide;2,5-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 157264870
N-[(1-butylbenzimidazol-2-yl)methyl]-3-fluoro-N-(3-methylbutyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-3-fluoro-N-(2-methylpropyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-3-methyl-N-(3-methylbutyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-3-methyl-N-(2-methylpropyl)benzamide;N-[(1-butylbenzimidazol-2-yl)methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 157434887
3-[[cyclohexyl(ethyl)amino]methyl]-N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)benzamide;N-[(1-cyclopentylbenzimidazol-2-yl)methyl]-N-(3-methylbutyl)-3-[[methyl(propan-2-yl)amino]methyl]benzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-[(dibutylamino)methyl]-N-(3-methylbutyl)benzamide;N-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-3-[[hexyl(methyl)amino]methyl]-N-(3-methylbutyl)benzamide
CID 157531460
N-[[5-[(dibutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-(2-methylpropyl)benzamide;N-[[5-[(dibutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-2,5-difluoro-N-propylbenzamide;N-[[5-[(dibutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-(2-methylpropyl)benzamide;N-[[5-[(dibutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide;3-fluoro-N-[[5-[[hexyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-N-(2-methylpropyl)benzamide
CID 157570575

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one (CID 139194097) is 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one is Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.Cn1c(C(C)(C)n2sc3ccccc3c2=O)nc2ccccc21.
What is the InChIKey of 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is QWWJNSBEPHJXET-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H17N3OS/c4*1-18(2,17-19-13-9-5-6-10-14(13)20(17)3)21-16(22)12-8-4-7-11-15(12)23-21/h4*4-11H,1-3H3.
What are the key properties of 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one?
2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 1293.68 g/mol, XLogP of 14.93, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 139194097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).