methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate

C25H24N2O4S2 — CID 91097313

IUPACmethyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3ccc(C)cc3s2)ccc1C(C)C
InChIInChI=1S/C25H24N2O4S2/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-13-10-17(3)14-23(22)32-25/h5-16H,1-4H3
InChIKeyRDMGWNFZONINBZ-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.04
Rot. Bonds6

About methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate

methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 91097313) has the molecular formula C25H24N2O4S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
PubChem CID91097313
Molecular FormulaC25H24N2O4S2
Molecular Weight480.61 g/mol
Exact Mass480.12
IUPAC Namemethyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3ccc(C)cc3s2)ccc1C(C)C
InChIInChI=1S/C25H24N2O4S2/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-13-10-17(3)14-23(22)32-25/h5-16H,1-4H3
InChIKeyRDMGWNFZONINBZ-UHFFFAOYSA-N
XLogP6.04
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
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methyl 2-methyl-5-[phenyl(pyridin-3-yl)sulfamoyl]benzoate
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methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
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methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
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methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
CID 90850772
N-[(E)-benzylideneamino]-4-(dimethylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943916
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
5-(diethylsulfamoyl)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983232
2-[methyl-(6-methyl-1,3-benzothiazol-2-yl)amino]acetic acid
CID 56724774
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2357837
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 18586988

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate (CID 91097313) is methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate is COC(=O)c1cc(S(=O)(=O)N(c2ccccc2)c2nc3ccc(C)cc3s2)ccc1C(C)C.
What is the InChIKey of methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is RDMGWNFZONINBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S2/c1-16(2)20-12-11-19(15-21(20)24(28)31-4)33(29,30)27(18-8-6-5-7-9-18)25-26-22-13-10-17(3)14-23(22)32-25/h5-16H,1-4H3.
What are the key properties of methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 480.61 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 91097313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).