2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide

C13H10F3N3O4S3 — CID 10477482

IUPAC2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2C(=O)c3sc(C(F)(F)F)cc3S(=O)(=O)N2C)s1
InChIInChI=1S/C13H10F3N3O4S3/c1-5-4-17-12(24-5)18-11(21)8-9(20)10-6(26(22,23)19(8)2)3-7(25-10)13(14,15)16/h3-4,8H,1-2H3,(H,17,18,21)
InChIKeyUZTJKLLFEZQTSP-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.36
Rot. Bonds2

About 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide

2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide (PubChem CID 10477482) has the molecular formula C13H10F3N3O4S3 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide
PubChem CID10477482
Molecular FormulaC13H10F3N3O4S3
Molecular Weight425.44 g/mol
Exact Mass424.98
IUPAC Name2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide
SMILESCc1cnc(NC(=O)C2C(=O)c3sc(C(F)(F)F)cc3S(=O)(=O)N2C)s1
InChIInChI=1S/C13H10F3N3O4S3/c1-5-4-17-12(24-5)18-11(21)8-9(20)10-6(26(22,23)19(8)2)3-7(25-10)13(14,15)16/h3-4,8H,1-2H3,(H,17,18,21)
InChIKeyUZTJKLLFEZQTSP-UHFFFAOYSA-N
XLogP2.36
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide?
The IUPAC name of 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide (CID 10477482) is 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide is Cc1cnc(NC(=O)C2C(=O)c3sc(C(F)(F)F)cc3S(=O)(=O)N2C)s1.
What is the InChIKey of 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide?
The InChIKey is UZTJKLLFEZQTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4S3/c1-5-4-17-12(24-5)18-11(21)8-9(20)10-6(26(22,23)19(8)2)3-7(25-10)13(14,15)16/h3-4,8H,1-2H3,(H,17,18,21).
What are the key properties of 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide?
2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1,4-trioxo-6-(trifluoromethyl)-3H-thieno[2,3-e]thiazine-3-carboxamide is sourced from PubChem (CID 10477482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).