10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid

C35H35F3N4O4S — CID 151343508

IUPAC10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid
SMILESCOc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1C=Cc2ccccc21
InChIInChI=1S/C35H35F3N4O4S/c1-45-30-21-29-27(19-23(30)12-7-5-3-2-4-6-8-14-32(43)44)39-33(42(29)28-18-15-22-11-9-10-13-25(22)28)41-34-40-26-17-16-24(20-31(26)47-34)46-35(36,37)38/h9-11,13,15-21,28H,2-8,12,14H2,1H3,(H,43,44)(H,39,40,41)
InChIKeyOKYYJURXZBAVTB-UHFFFAOYSA-N
MW664.75 g/mol
LogP9.66
Rot. Bonds15

About 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid

10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid (PubChem CID 151343508) has the molecular formula C35H35F3N4O4S and a molecular weight of 664.75 g/mol. Its IUPAC name is 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid.

Molecular Properties

Compound Name10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid
PubChem CID151343508
Molecular FormulaC35H35F3N4O4S
Molecular Weight664.75 g/mol
Exact Mass664.23
IUPAC Name10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid
SMILESCOc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1C=Cc2ccccc21
InChIInChI=1S/C35H35F3N4O4S/c1-45-30-21-29-27(19-23(30)12-7-5-3-2-4-6-8-14-32(43)44)39-33(42(29)28-18-15-22-11-9-10-13-25(22)28)41-34-40-26-17-16-24(20-31(26)47-34)46-35(36,37)38/h9-11,13,15-21,28H,2-8,12,14H2,1H3,(H,43,44)(H,39,40,41)
InChIKeyOKYYJURXZBAVTB-UHFFFAOYSA-N
XLogP9.66
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 59.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid with MolForge

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Related Compounds

racemic cis-2-(5-(Benzo[d]thiazol-2-ylmethoxy)-1-(4-(piperidin-1-yl)benzyl)-1H-benzo[d]imidazol-2-yl)cyclohexanecarboxylic acid
CID 86281263
1-[1-Propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397382
4-(4-Hydroxycyclohexyl)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397392
1-Isopropyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimid azole-5-carboxylic acid
CID 58397397
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397399
5-(Dimethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397404
4-Hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
CID 58397413
6-Hydroxy-1-[3-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397416
Methyl 4-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-oxobutanoate
CID 58397418
6-(Diethylamino)-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]hexan-1-one
CID 58397422
6-Diethylamino-1-methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-1H-benzoimidazole-5-carboxylic acid
CID 58397443
2-[3-Methyl-2-(6-trifluoromethoxy-benzothiazol-2-ylamino)-3H-benzoimidazol-5-yl]-acetamide
CID 58397466

Frequently Asked Questions

What is the IUPAC name of 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid?
The IUPAC name of 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid (CID 151343508) is 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid.
What is the SMILES notation for 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid?
The canonical SMILES for 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid is COc1cc2c(cc1CCCCCCCCCC(=O)O)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C1C=Cc2ccccc21.
What is the InChIKey of 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid?
The InChIKey is OKYYJURXZBAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O4S/c1-45-30-21-29-27(19-23(30)12-7-5-3-2-4-6-8-14-32(43)44)39-33(42(29)28-18-15-22-11-9-10-13-25(22)28)41-34-40-26-17-16-24(20-31(26)47-34)46-35(36,37)38/h9-11,13,15-21,28H,2-8,12,14H2,1H3,(H,43,44)(H,39,40,41).
What are the key properties of 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid?
10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid has a molecular weight of 664.75 g/mol, XLogP of 9.66, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(1H-inden-1-yl)-6-methoxy-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]decanoic acid is sourced from PubChem (CID 151343508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).