N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide

C20H20N2O4S2 — CID 7267121

IUPACN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
SMILESCCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1
InChIInChI=1S/C20H20N2O4S2/c1-4-26-16-10-8-14(9-11-16)18-13(2)27-20(21-18)22-19(23)15-6-5-7-17(12-15)28(3,24)25/h5-12H,4H2,1-3H3,(H,21,22,23)
InChIKeyXHOIKBBJEDKHDQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.17
Rot. Bonds6

About N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide (PubChem CID 7267121) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
PubChem CID7267121
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide
SMILESCCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1
InChIInChI=1S/C20H20N2O4S2/c1-4-26-16-10-8-14(9-11-16)18-13(2)27-20(21-18)22-19(23)15-6-5-7-17(12-15)28(3,24)25/h5-12H,4H2,1-3H3,(H,21,22,23)
InChIKeyXHOIKBBJEDKHDQ-UHFFFAOYSA-N
XLogP4.17
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide (CID 7267121) is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide is CCOc1ccc(-c2nc(NC(=O)c3cccc(S(C)(=O)=O)c3)sc2C)cc1.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide?
The InChIKey is XHOIKBBJEDKHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-4-26-16-10-8-14(9-11-16)18-13(2)27-20(21-18)22-19(23)15-6-5-7-17(12-15)28(3,24)25/h5-12H,4H2,1-3H3,(H,21,22,23).
What are the key properties of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide?
N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide has a molecular weight of 416.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 7267121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).