methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate

C16H14N2O4S3 — CID 66802143

IUPACmethyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c1
InChIInChI=1S/C16H14N2O4S3/c1-10-17-13(9-23-10)14-6-7-15(24-14)25(20,21)18-12-5-3-4-11(8-12)16(19)22-2/h3-9,18H,1-2H3
InChIKeyCGSUSMNJDUMENA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.77
Rot. Bonds5

About methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate

methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate (PubChem CID 66802143) has the molecular formula C16H14N2O4S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate
PubChem CID66802143
Molecular FormulaC16H14N2O4S3
Molecular Weight394.50 g/mol
Exact Mass394.01
IUPAC Namemethyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c1
InChIInChI=1S/C16H14N2O4S3/c1-10-17-13(9-23-10)14-6-7-15(24-14)25(20,21)18-12-5-3-4-11(8-12)16(19)22-2/h3-9,18H,1-2H3
InChIKeyCGSUSMNJDUMENA-UHFFFAOYSA-N
XLogP3.77
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate?
The IUPAC name of methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate (CID 66802143) is methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2ccc(-c3csc(C)n3)s2)c1.
What is the InChIKey of methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate?
The InChIKey is CGSUSMNJDUMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S3/c1-10-17-13(9-23-10)14-6-7-15(24-14)25(20,21)18-12-5-3-4-11(8-12)16(19)22-2/h3-9,18H,1-2H3.
What are the key properties of methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate?
methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate has a molecular weight of 394.50 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylamino]benzoate is sourced from PubChem (CID 66802143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).