1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one

C21H20F2N4O2S — CID 58397461

IUPAC1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C21H20F2N4O2S/c1-3-29-8-4-5-18(28)12-6-7-17-15(9-12)24-20(27(17)2)26-21-25-16-10-13(22)14(23)11-19(16)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyUWUGKIRDBCJTDX-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.20
Rot. Bonds8

About 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one

1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one (PubChem CID 58397461) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one.

Molecular Properties

Compound Name1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one
PubChem CID58397461
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C
InChIInChI=1S/C21H20F2N4O2S/c1-3-29-8-4-5-18(28)12-6-7-17-15(9-12)24-20(27(17)2)26-21-25-16-10-13(22)14(23)11-19(16)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26)
InChIKeyUWUGKIRDBCJTDX-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-propylbenzimidazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 16279319
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833
Bach1-IN-1
CID 86656888
2-[(1-methylbenzimidazol-2-yl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-carboxamide
CID 117093012
N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 11619559
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid ((S)-1-dimethylcarbamoyl-ethyl)-amide
CID 53356122
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((S)-3-methoxy-piperidin-1-yl)-2-oxo-ethyl]amide
CID 53356123
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid [2-((R)-3-methoxy-piperidin-1-yl)-2-oxo-ethyl]amide
CID 53356124
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid
CID 53356439
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethyl)-amide
CID 53356440
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid methyl ester
CID 53356441
5-[4-[1-Methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutoxy]pentan-2-one
CID 58397380

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one?
The IUPAC name of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one (CID 58397461) is 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one.
What is the SMILES notation for 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one?
The canonical SMILES for 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one is CCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(F)c(F)cc3s1)n2C.
What is the InChIKey of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one?
The InChIKey is UWUGKIRDBCJTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-3-29-8-4-5-18(28)12-6-7-17-15(9-12)24-20(27(17)2)26-21-25-16-10-13(22)14(23)11-19(16)30-21/h6-7,9-11H,3-5,8H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one?
1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one has a molecular weight of 430.48 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-ethoxybutan-1-one is sourced from PubChem (CID 58397461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).