[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

C19H25BrClNO3S — CID 70981475

IUPAC[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(Cl)sc2c(Br)c1[C@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H25BrClNO3S/c1-10-8-11-15(26-17(21)22-11)14(20)13(10)12(25-19(5,6)7)9-24-16(23)18(2,3)4/h8,12H,9H2,1-7H3/t12-/m0/s1
InChIKeyHXVHCXAXDHRKFN-LBPRGKRZSA-N
MW462.84 g/mol
LogP6.47
Rot. Bonds4

About [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 70981475) has the molecular formula C19H25BrClNO3S and a molecular weight of 462.84 g/mol. Its IUPAC name is [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
PubChem CID70981475
Molecular FormulaC19H25BrClNO3S
Molecular Weight462.84 g/mol
Exact Mass461.04
IUPAC Name[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(Cl)sc2c(Br)c1[C@H](COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C19H25BrClNO3S/c1-10-8-11-15(26-17(21)22-11)14(20)13(10)12(25-19(5,6)7)9-24-16(23)18(2,3)4/h8,12H,9H2,1-7H3/t12-/m0/s1
InChIKeyHXVHCXAXDHRKFN-LBPRGKRZSA-N
XLogP6.47
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.84
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 70981475) is [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(Cl)sc2c(Br)c1[C@H](COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is HXVHCXAXDHRKFN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H25BrClNO3S/c1-10-8-11-15(26-17(21)22-11)14(20)13(10)12(25-19(5,6)7)9-24-16(23)18(2,3)4/h8,12H,9H2,1-7H3/t12-/m0/s1.
What are the key properties of [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 462.84 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(7-bromo-2-chloro-5-methyl-1,3-benzothiazol-6-yl)-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70981475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).