6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole

C44H51BrCl2N4O4S2 — CID 161002241

IUPAC6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole
SMILESBrCCCCOc1ccc2ncsc2c1.CC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccc3ncsc3c2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1
InChIInChI=1S/C22H25ClN2O2S.C11H12BrNOS.C11H14ClNO/c1-22(27-18-6-4-17(23)5-7-18)10-12-25(15-22)11-2-3-13-26-19-8-9-20-21(14-19)28-16-24-20;12-5-1-2-6-14-9-3-4-10-11(7-9)15-8-13-10;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10/h4-9,14,16H,2-3,10-13,15H2,1H3;3-4,7-8H,1-2,5-6H2;2-5,13H,6-8H2,1H3
InChIKeyTWAOVTCQGSMQCX-UHFFFAOYSA-N
MW914.86 g/mol
LogP11.97
Rot. Bonds15

About 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole

6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole (PubChem CID 161002241) has the molecular formula C44H51BrCl2N4O4S2 and a molecular weight of 914.86 g/mol. Its IUPAC name is 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole
PubChem CID161002241
Molecular FormulaC44H51BrCl2N4O4S2
Molecular Weight914.86 g/mol
Exact Mass912.19
IUPAC Name6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole
SMILESBrCCCCOc1ccc2ncsc2c1.CC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccc3ncsc3c2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1
InChIInChI=1S/C22H25ClN2O2S.C11H12BrNOS.C11H14ClNO/c1-22(27-18-6-4-17(23)5-7-18)10-12-25(15-22)11-2-3-13-26-19-8-9-20-21(14-19)28-16-24-20;12-5-1-2-6-14-9-3-4-10-11(7-9)15-8-13-10;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10/h4-9,14,16H,2-3,10-13,15H2,1H3;3-4,7-8H,1-2,5-6H2;2-5,13H,6-8H2,1H3
InChIKeyTWAOVTCQGSMQCX-UHFFFAOYSA-N
XLogP11.97
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.86
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole?
The IUPAC name of 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole (CID 161002241) is 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole.
What is the SMILES notation for 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole?
The canonical SMILES for 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole is BrCCCCOc1ccc2ncsc2c1.CC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccc3ncsc3c2)C1.CC1(Oc2ccc(Cl)cc2)CCNC1.
What is the InChIKey of 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole?
The InChIKey is TWAOVTCQGSMQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O2S.C11H12BrNOS.C11H14ClNO/c1-22(27-18-6-4-17(23)5-7-18)10-12-25(15-22)11-2-3-13-26-19-8-9-20-21(14-19)28-16-24-20;12-5-1-2-6-14-9-3-4-10-11(7-9)15-8-13-10;1-11(6-7-13-8-11)14-10-4-2-9(12)3-5-10/h4-9,14,16H,2-3,10-13,15H2,1H3;3-4,7-8H,1-2,5-6H2;2-5,13H,6-8H2,1H3.
What are the key properties of 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole?
6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole has a molecular weight of 914.86 g/mol, XLogP of 11.97, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobutoxy)-1,3-benzothiazole;3-(4-chlorophenoxy)-3-methylpyrrolidine;6-[4-[3-(4-chlorophenoxy)-3-methylpyrrolidin-1-yl]butoxy]-1,3-benzothiazole is sourced from PubChem (CID 161002241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).