2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride

C48H57Br2ClN6O8S2 — CID 157308510

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
SMILESCN(C)C(=O)Cl.Cc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO.Cc1cc2nc(/C=C/c3ccc(OC(=O)N(C)C)c(Br)c3)sc2cc1N(C)CCOCCO
InChIInChI=1S/C24H28BrN3O4S.C21H23BrN2O3S.C3H6ClNO/c1-16-13-19-22(15-20(16)28(4)9-11-31-12-10-29)33-23(26-19)8-6-17-5-7-21(18(25)14-17)32-24(30)27(2)3;1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15;1-5(2)3(4)6/h5-8,13-15,29H,9-12H2,1-4H3;3-6,11-13,25-26H,7-10H2,1-2H3;1-2H3/b8-6+;6-4+;
InChIKeyBCTOJZWXCWGEGJ-LBKOYVARSA-N
MW1105.41 g/mol
LogP10.64
Rot. Bonds17

About 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride

2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride (PubChem CID 157308510) has the molecular formula C48H57Br2ClN6O8S2 and a molecular weight of 1105.41 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
PubChem CID157308510
Molecular FormulaC48H57Br2ClN6O8S2
Molecular Weight1105.41 g/mol
Exact Mass1102.17
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
SMILESCN(C)C(=O)Cl.Cc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO.Cc1cc2nc(/C=C/c3ccc(OC(=O)N(C)C)c(Br)c3)sc2cc1N(C)CCOCCO
InChIInChI=1S/C24H28BrN3O4S.C21H23BrN2O3S.C3H6ClNO/c1-16-13-19-22(15-20(16)28(4)9-11-31-12-10-29)33-23(26-19)8-6-17-5-7-21(18(25)14-17)32-24(30)27(2)3;1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15;1-5(2)3(4)6/h5-8,13-15,29H,9-12H2,1-4H3;3-6,11-13,25-26H,7-10H2,1-2H3;1-2H3/b8-6+;6-4+;
InChIKeyBCTOJZWXCWGEGJ-LBKOYVARSA-N
XLogP10.64
TPSA161.26 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.41
LogP ≤ 510.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride (CID 157308510) is 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride.
What is the SMILES notation for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride is CN(C)C(=O)Cl.Cc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO.Cc1cc2nc(/C=C/c3ccc(OC(=O)N(C)C)c(Br)c3)sc2cc1N(C)CCOCCO.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?
The InChIKey is BCTOJZWXCWGEGJ-LBKOYVARSA-N. The full InChI is InChI=1S/C24H28BrN3O4S.C21H23BrN2O3S.C3H6ClNO/c1-16-13-19-22(15-20(16)28(4)9-11-31-12-10-29)33-23(26-19)8-6-17-5-7-21(18(25)14-17)32-24(30)27(2)3;1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15;1-5(2)3(4)6/h5-8,13-15,29H,9-12H2,1-4H3;3-6,11-13,25-26H,7-10H2,1-2H3;1-2H3/b8-6+;6-4+;.
What are the key properties of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride?
2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride has a molecular weight of 1105.41 g/mol, XLogP of 10.64, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol;[2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride is sourced from PubChem (CID 157308510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).