methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate

C23H20N2O4S2 — CID 162433904

IUPACmethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C23H20N2O4S2/c1-15-6-11-20-21(12-15)30-22(24-20)17-7-9-19(10-8-17)25-31(27,28)14-16-4-3-5-18(13-16)23(26)29-2/h3-13,25H,14H2,1-2H3
InChIKeyDTCQWHNDDPQHLR-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.00
Rot. Bonds6

About methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate

methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate (PubChem CID 162433904) has the molecular formula C23H20N2O4S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate
PubChem CID162433904
Molecular FormulaC23H20N2O4S2
Molecular Weight452.56 g/mol
Exact Mass452.09
IUPAC Namemethyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C23H20N2O4S2/c1-15-6-11-20-21(12-15)30-22(24-20)17-7-9-19(10-8-17)25-31(27,28)14-16-4-3-5-18(13-16)23(26)29-2/h3-13,25H,14H2,1-2H3
InChIKeyDTCQWHNDDPQHLR-UHFFFAOYSA-N
XLogP5.00
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate (CID 162433904) is methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate?
The InChIKey is DTCQWHNDDPQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S2/c1-15-6-11-20-21(12-15)30-22(24-20)17-7-9-19(10-8-17)25-31(27,28)14-16-4-3-5-18(13-16)23(26)29-2/h3-13,25H,14H2,1-2H3.
What are the key properties of methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate?
methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate has a molecular weight of 452.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 162433904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).