1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one

C21H21ClFN5OS — CID 58397473

IUPAC1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCCNCCF)ccc21
InChIInChI=1S/C21H21ClFN5OS/c1-28-17-7-4-13(18(29)3-2-9-24-10-8-23)11-16(17)25-20(28)27-21-26-15-6-5-14(22)12-19(15)30-21/h4-7,11-12,24H,2-3,8-10H2,1H3,(H,25,26,27)
InChIKeyTWUJINLHYPSVSJ-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.10
Rot. Bonds9

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one (PubChem CID 58397473) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one
PubChem CID58397473
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC Name1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one
SMILESCn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCCNCCF)ccc21
InChIInChI=1S/C21H21ClFN5OS/c1-28-17-7-4-13(18(29)3-2-9-24-10-8-23)11-16(17)25-20(28)27-21-26-15-6-5-14(22)12-19(15)30-21/h4-7,11-12,24H,2-3,8-10H2,1H3,(H,25,26,27)
InChIKeyTWUJINLHYPSVSJ-UHFFFAOYSA-N
XLogP5.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.10
H-Bond Donors ≤ 52
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
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(1-imidazolyl)propyl]m-fluorobenzamide
CID 18589859
1-Methyl-2-(6-trifluoromethyl-benzothiazol-2-ylamino)-1H-benzimidazole-5-carboxylic acid dimethylcarbamoylmethyl-amide
CID 86656833
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide
CID 18589857
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
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-(2-fluoroethylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 53356233
2-(5,6-Difluoro-benzothiazol-2-ylamino)-1-methyl-1H-benzoimidazole-5-carboxylic acid (2-hydroxy-ethyl)-amide
CID 53356440
6-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397381
1-[1-Methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 58397409
1-[1-Ethyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-methoxy-4-methylpentan-1-one
CID 58397411

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one?
The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one (CID 58397473) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one.
What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one?
The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCCNCCF)ccc21.
What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one?
The InChIKey is TWUJINLHYPSVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c1-28-17-7-4-13(18(29)3-2-9-24-10-8-23)11-16(17)25-20(28)27-21-26-15-6-5-14(22)12-19(15)30-21/h4-7,11-12,24H,2-3,8-10H2,1H3,(H,25,26,27).
What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one?
1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one has a molecular weight of 445.95 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(2-fluoroethylamino)butan-1-one is sourced from PubChem (CID 58397473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).