5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide

C15H9BrF3N3O3S2 — CID 166808339

IUPAC5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(F)c(F)c(F)c2)=CC(c2ccc(Br)s2)=NS1(=O)=O
InChIInChI=1S/C15H9BrF3N3O3S2/c1-22-11(15(23)20-7-4-8(17)14(19)9(18)5-7)6-10(21-27(22,24)25)12-2-3-13(16)26-12/h2-6H,1H3,(H,20,23)
InChIKeyAKEKBWZBWXAXLC-UHFFFAOYSA-N
MW480.29 g/mol
LogP3.43
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide

5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide (PubChem CID 166808339) has the molecular formula C15H9BrF3N3O3S2 and a molecular weight of 480.29 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
PubChem CID166808339
Molecular FormulaC15H9BrF3N3O3S2
Molecular Weight480.29 g/mol
Exact Mass478.92
IUPAC Name5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2cc(F)c(F)c(F)c2)=CC(c2ccc(Br)s2)=NS1(=O)=O
InChIInChI=1S/C15H9BrF3N3O3S2/c1-22-11(15(23)20-7-4-8(17)14(19)9(18)5-7)6-10(21-27(22,24)25)12-2-3-13(16)26-12/h2-6H,1H3,(H,20,23)
InChIKeyAKEKBWZBWXAXLC-UHFFFAOYSA-N
XLogP3.43
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide (CID 166808339) is 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2cc(F)c(F)c(F)c2)=CC(c2ccc(Br)s2)=NS1(=O)=O.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is AKEKBWZBWXAXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3N3O3S2/c1-22-11(15(23)20-7-4-8(17)14(19)9(18)5-7)6-10(21-27(22,24)25)12-2-3-13(16)26-12/h2-6H,1H3,(H,20,23).
What are the key properties of 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide?
5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 480.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 166808339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).