methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate

C24H24ClN3O2S — CID 54761534

IUPACmethyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
SMILESCCC(CC)C(c1ccc2nc(-c3ccc(C(=O)OC)c(Cl)c3)sc2c1)n1ccnc1
InChIInChI=1S/C24H24ClN3O2S/c1-4-15(5-2)22(28-11-10-26-14-28)16-7-9-20-21(13-16)31-23(27-20)17-6-8-18(19(25)12-17)24(29)30-3/h6-15,22H,4-5H2,1-3H3
InChIKeyOAQWMBOAOJAGDA-UHFFFAOYSA-N
MW454.00 g/mol
LogP6.63
Rot. Bonds7

About methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate

methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate (PubChem CID 54761534) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
PubChem CID54761534
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Namemethyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate
SMILESCCC(CC)C(c1ccc2nc(-c3ccc(C(=O)OC)c(Cl)c3)sc2c1)n1ccnc1
InChIInChI=1S/C24H24ClN3O2S/c1-4-15(5-2)22(28-11-10-26-14-28)16-7-9-20-21(13-16)31-23(27-20)17-6-8-18(19(25)12-17)24(29)30-3/h6-15,22H,4-5H2,1-3H3
InChIKeyOAQWMBOAOJAGDA-UHFFFAOYSA-N
XLogP6.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate (CID 54761534) is methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate is CCC(CC)C(c1ccc2nc(-c3ccc(C(=O)OC)c(Cl)c3)sc2c1)n1ccnc1.
What is the InChIKey of methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate?
The InChIKey is OAQWMBOAOJAGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-4-15(5-2)22(28-11-10-26-14-28)16-7-9-20-21(13-16)31-23(27-20)17-6-8-18(19(25)12-17)24(29)30-3/h6-15,22H,4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate?
methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate has a molecular weight of 454.00 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[6-(2-ethyl-1-imidazol-1-ylbutyl)-1,3-benzothiazol-2-yl]benzoate is sourced from PubChem (CID 54761534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).