methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate

C26H26N2O4S2 — CID 69235718

IUPACmethyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1ccc2sc(-c3ccccc3)nc2c1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C26H26N2O4S2/c1-5-28(34(30,31)20-12-13-21(17(2)3)22(16-20)26(29)32-4)19-11-14-24-23(15-19)27-25(33-24)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3
InChIKeyHRXWFAXGZQVMBQ-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.09
Rot. Bonds7

About methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate

methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 69235718) has the molecular formula C26H26N2O4S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
PubChem CID69235718
Molecular FormulaC26H26N2O4S2
Molecular Weight494.64 g/mol
Exact Mass494.13
IUPAC Namemethyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate
SMILESCCN(c1ccc2sc(-c3ccccc3)nc2c1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1
InChIInChI=1S/C26H26N2O4S2/c1-5-28(34(30,31)20-12-13-21(17(2)3)22(16-20)26(29)32-4)19-11-14-24-23(15-19)27-25(33-24)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3
InChIKeyHRXWFAXGZQVMBQ-UHFFFAOYSA-N
XLogP6.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]-2-propan-2-ylbenzoate
CID 90850772
methyl 5-[(4-phenylphenyl)-propoxysulfamoyl]-2-propan-2-ylbenzoate
CID 91240763
methyl 5-[(6-methyl-1,3-benzothiazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91097313
methyl 2-ethyl-5-[ethyl-[2-(2-phenylphenyl)-1,3-thiazol-5-yl]sulfamoyl]benzoate
CID 91605401
4-(1,3-benzothiazol-2-yl)-N,N-diethylbenzenesulfonamide
CID 3582989
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 5-[(5-methyl-1,3-benzoxazol-2-yl)-phenylsulfamoyl]-2-propan-2-ylbenzoate
CID 91162561
2-chloro-5-(diethylsulfamoyl)-N-[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]benzamide
CID 60568577
methyl 5-[ethyl-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]sulfamoyl]-2,3-dimethylbenzoate
CID 69234072
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-methylbenzoate
CID 69235703
methyl 5-[ethyl-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69237514

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate (CID 69235718) is methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate is CCN(c1ccc2sc(-c3ccccc3)nc2c1)S(=O)(=O)c1ccc(C(C)C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is HRXWFAXGZQVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S2/c1-5-28(34(30,31)20-12-13-21(17(2)3)22(16-20)26(29)32-4)19-11-14-24-23(15-19)27-25(33-24)18-9-7-6-8-10-18/h6-17H,5H2,1-4H3.
What are the key properties of methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate?
methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 494.64 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-(2-phenyl-1,3-benzothiazol-5-yl)sulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 69235718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).