methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate

C20H22N2O5S3 — CID 87746792

IUPACmethyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
SMILESCCOc1ccc2nc(SN(CC)S(=O)(=O)c3ccc(C)c(C(=O)OC)c3)sc2c1
InChIInChI=1S/C20H22N2O5S3/c1-5-22(29-20-21-17-10-8-14(27-6-2)11-18(17)28-20)30(24,25)15-9-7-13(3)16(12-15)19(23)26-4/h7-12H,5-6H2,1-4H3
InChIKeyFLKTWCFRQAAXLC-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.51
Rot. Bonds8

About methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate

methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate (PubChem CID 87746792) has the molecular formula C20H22N2O5S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
PubChem CID87746792
Molecular FormulaC20H22N2O5S3
Molecular Weight466.61 g/mol
Exact Mass466.07
IUPAC Namemethyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
SMILESCCOc1ccc2nc(SN(CC)S(=O)(=O)c3ccc(C)c(C(=O)OC)c3)sc2c1
InChIInChI=1S/C20H22N2O5S3/c1-5-22(29-20-21-17-10-8-14(27-6-2)11-18(17)28-20)30(24,25)15-9-7-13(3)16(12-15)19(23)26-4/h7-12H,5-6H2,1-4H3
InChIKeyFLKTWCFRQAAXLC-UHFFFAOYSA-N
XLogP4.51
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 87745941
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970
ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 17154199
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate (CID 87746792) is methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate is CCOc1ccc2nc(SN(CC)S(=O)(=O)c3ccc(C)c(C(=O)OC)c3)sc2c1.
What is the InChIKey of methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is FLKTWCFRQAAXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S3/c1-5-22(29-20-21-17-10-8-14(27-6-2)11-18(17)28-20)30(24,25)15-9-7-13(3)16(12-15)19(23)26-4/h7-12H,5-6H2,1-4H3.
What are the key properties of methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 466.61 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87746792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).