2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid

C20H20N4O2S — CID 138045718

IUPAC2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H20N4O2S/c1-3-24-16-9-8-13(20(25)26)10-15(16)21-18(24)11-23(2)12-19-22-14-6-4-5-7-17(14)27-19/h4-10H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyYFNOOUMANMLXON-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.00
Rot. Bonds6

About 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid

2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 138045718) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID138045718
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C20H20N4O2S/c1-3-24-16-9-8-13(20(25)26)10-15(16)21-18(24)11-23(2)12-19-22-14-6-4-5-7-17(14)27-19/h4-10H,3,11-12H2,1-2H3,(H,25,26)
InChIKeyYFNOOUMANMLXON-UHFFFAOYSA-N
XLogP4.00
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
1-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-3-(2-methylpropanoyl)indole-6-carboxylic acid
CID 22627524
2-[1,3-benzothiazol-2-ylmethyl(ethyl)amino]-2-methylpropanoic acid
CID 62820956
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid (CID 138045718) is 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is YFNOOUMANMLXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-24-16-9-8-13(20(25)26)10-15(16)21-18(24)11-23(2)12-19-22-14-6-4-5-7-17(14)27-19/h4-10H,3,11-12H2,1-2H3,(H,25,26).
What are the key properties of 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid?
2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 138045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).