2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate

C30H33BrN2O6S2 — CID 153365597

IUPAC2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCOS(=O)(=O)c4ccc(C)cc4)cc3s2)cc1Br
InChIInChI=1S/C30H33BrN2O6S2/c1-21-5-9-24(10-6-21)41(34,35)39-16-15-37-14-13-33(3)27-19-29-26(17-22(27)2)32-30(40-29)12-8-23-7-11-28(25(31)18-23)38-20-36-4/h5-12,17-19H,13-16,20H2,1-4H3
InChIKeyAYDXRJKMDZTVIK-UHFFFAOYSA-N
MW661.64 g/mol
LogP6.69
Rot. Bonds14

About 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 153365597) has the molecular formula C30H33BrN2O6S2 and a molecular weight of 661.64 g/mol. Its IUPAC name is 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID153365597
Molecular FormulaC30H33BrN2O6S2
Molecular Weight661.64 g/mol
Exact Mass660.10
IUPAC Name2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCOCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCOS(=O)(=O)c4ccc(C)cc4)cc3s2)cc1Br
InChIInChI=1S/C30H33BrN2O6S2/c1-21-5-9-24(10-6-21)41(34,35)39-16-15-37-14-13-33(3)27-19-29-26(17-22(27)2)32-30(40-29)12-8-23-7-11-28(25(31)18-23)38-20-36-4/h5-12,17-19H,13-16,20H2,1-4H3
InChIKeyAYDXRJKMDZTVIK-UHFFFAOYSA-N
XLogP6.69
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.64
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (CID 153365597) is 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is COCOc1ccc(C=Cc2nc3cc(C)c(N(C)CCOCCOS(=O)(=O)c4ccc(C)cc4)cc3s2)cc1Br.
What is the InChIKey of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is AYDXRJKMDZTVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O6S2/c1-21-5-9-24(10-6-21)41(34,35)39-16-15-37-14-13-33(3)27-19-29-26(17-22(27)2)32-30(40-29)12-8-23-7-11-28(25(31)18-23)38-20-36-4/h5-12,17-19H,13-16,20H2,1-4H3.
What are the key properties of 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 661.64 g/mol, XLogP of 6.69, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 153365597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).