(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C25H21BrN4O2S — CID 71550271

IUPAC(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc2c(cc1Br)ncn2Cc1ccc2nc(N[C@@H]3c4ccccc4C[C@H]3O)sc2c1
InChIInChI=1S/C25H21BrN4O2S/c1-32-22-11-20-19(10-17(22)26)27-13-30(20)12-14-6-7-18-23(8-14)33-25(28-18)29-24-16-5-3-2-4-15(16)9-21(24)31/h2-8,10-11,13,21,24,31H,9,12H2,1H3,(H,28,29)/t21-,24-/m1/s1
InChIKeyHHEUSPPWGQNLGQ-ZJSXRUAMSA-N
MW521.44 g/mol
LogP5.54
Rot. Bonds5

About (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 71550271) has the molecular formula C25H21BrN4O2S and a molecular weight of 521.44 g/mol. Its IUPAC name is (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID71550271
Molecular FormulaC25H21BrN4O2S
Molecular Weight521.44 g/mol
Exact Mass520.06
IUPAC Name(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCOc1cc2c(cc1Br)ncn2Cc1ccc2nc(N[C@@H]3c4ccccc4C[C@H]3O)sc2c1
InChIInChI=1S/C25H21BrN4O2S/c1-32-22-11-20-19(10-17(22)26)27-13-30(20)12-14-6-7-18-23(8-14)33-25(28-18)29-24-16-5-3-2-4-15(16)9-21(24)31/h2-8,10-11,13,21,24,31H,9,12H2,1H3,(H,28,29)/t21-,24-/m1/s1
InChIKeyHHEUSPPWGQNLGQ-ZJSXRUAMSA-N
XLogP5.54
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.44
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 71550271) is (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is COc1cc2c(cc1Br)ncn2Cc1ccc2nc(N[C@@H]3c4ccccc4C[C@H]3O)sc2c1.
What is the InChIKey of (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is HHEUSPPWGQNLGQ-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H21BrN4O2S/c1-32-22-11-20-19(10-17(22)26)27-13-30(20)12-14-6-7-18-23(8-14)33-25(28-18)29-24-16-5-3-2-4-15(16)9-21(24)31/h2-8,10-11,13,21,24,31H,9,12H2,1H3,(H,28,29)/t21-,24-/m1/s1.
What are the key properties of (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 521.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[[6-[(5-bromo-6-methoxybenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 71550271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).