2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

C17H12F3N3O4S3 — CID 154414503

IUPAC2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCN1C(CC(=O)Nc2nc(C(F)(F)F)cs2)=C(O)c2sc3ccccc3c2S1(=O)=O
InChIInChI=1S/C17H12F3N3O4S3/c1-23-9(6-12(24)22-16-21-11(7-28-16)17(18,19)20)13(25)14-15(30(23,26)27)8-4-2-3-5-10(8)29-14/h2-5,7,25H,6H2,1H3,(H,21,22,24)
InChIKeyOVCJGYFSZGSODQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.27
Rot. Bonds3

About 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide

2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 154414503) has the molecular formula C17H12F3N3O4S3 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID154414503
Molecular FormulaC17H12F3N3O4S3
Molecular Weight475.50 g/mol
Exact Mass474.99
IUPAC Name2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCN1C(CC(=O)Nc2nc(C(F)(F)F)cs2)=C(O)c2sc3ccccc3c2S1(=O)=O
InChIInChI=1S/C17H12F3N3O4S3/c1-23-9(6-12(24)22-16-21-11(7-28-16)17(18,19)20)13(25)14-15(30(23,26)27)8-4-2-3-5-10(8)29-14/h2-5,7,25H,6H2,1H3,(H,21,22,24)
InChIKeyOVCJGYFSZGSODQ-UHFFFAOYSA-N
XLogP4.27
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 154414503) is 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is CN1C(CC(=O)Nc2nc(C(F)(F)F)cs2)=C(O)c2sc3ccccc3c2S1(=O)=O.
What is the InChIKey of 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is OVCJGYFSZGSODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S3/c1-23-9(6-12(24)22-16-21-11(7-28-16)17(18,19)20)13(25)14-15(30(23,26)27)8-4-2-3-5-10(8)29-14/h2-5,7,25H,6H2,1H3,(H,21,22,24).
What are the key properties of 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide?
2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 475.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-methyl-1,1-dioxo-[1]benzothiolo[2,3-e]thiazin-3-yl)-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 154414503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).