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

C19H16F2N4O2S — CID 58397686

IUPAC1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)CCCO)ccc21
InChIInChI=1S/C19H16F2N4O2S/c1-25-15-5-4-10(16(27)3-2-6-26)7-13(15)22-18(25)24-19-23-14-8-11(20)12(21)9-17(14)28-19/h4-5,7-9,26H,2-3,6H2,1H3,(H,22,23,24)
InChIKeyWPKNFZGHJFEWNP-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.16
Rot. Bonds6

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

1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one (PubChem CID 58397686) has the molecular formula C19H16F2N4O2S and a molecular weight of 402.43 g/mol. Its IUPAC name is 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
PubChem CID58397686
Molecular FormulaC19H16F2N4O2S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one
SMILESCn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)CCCO)ccc21
InChIInChI=1S/C19H16F2N4O2S/c1-25-15-5-4-10(16(27)3-2-6-26)7-13(15)22-18(25)24-19-23-14-8-11(20)12(21)9-17(14)28-19/h4-5,7-9,26H,2-3,6H2,1H3,(H,22,23,24)
InChIKeyWPKNFZGHJFEWNP-UHFFFAOYSA-N
XLogP4.16
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{1-[4-(4-Fluoro-phenyl)-thiazol-2-ylamino]-ethyl}-1-(4-methyl-benzyl)-1H-benzoimidazole-5-carboxylic acid (3-hydroxy-propyl)-amide
CID 23724084
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833
Bach1-IN-1
CID 86656888
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
6-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397381

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-hydroxybutan-1-one?
The IUPAC name of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one (CID 58397686) is 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one is Cn1c(Nc2nc3cc(F)c(F)cc3s2)nc2cc(C(=O)CCCO)ccc21.
What is the InChIKey of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?
The InChIKey is WPKNFZGHJFEWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O2S/c1-25-15-5-4-10(16(27)3-2-6-26)7-13(15)22-18(25)24-19-23-14-8-11(20)12(21)9-17(14)28-19/h4-5,7-9,26H,2-3,6H2,1H3,(H,22,23,24).
What are the key properties of 1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one?
1-[2-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-hydroxybutan-1-one has a molecular weight of 402.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 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-hydroxybutan-1-one is sourced from PubChem (CID 58397686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).