5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C14H9BrClFN4O3S2 — CID 135317121

IUPAC5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc(Br)cs2)=NS1(=O)=O
InChIInChI=1S/C14H9BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-6H,1H3,(H,18,22)
InChIKeyAAJHKWNJQDAGFC-UHFFFAOYSA-N
MW479.74 g/mol
LogP3.20
Rot. Bonds3

About 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 135317121) has the molecular formula C14H9BrClFN4O3S2 and a molecular weight of 479.74 g/mol. Its IUPAC name is 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID135317121
Molecular FormulaC14H9BrClFN4O3S2
Molecular Weight479.74 g/mol
Exact Mass477.90
IUPAC Name5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc(Br)cs2)=NS1(=O)=O
InChIInChI=1S/C14H9BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-6H,1H3,(H,18,22)
InChIKeyAAJHKWNJQDAGFC-UHFFFAOYSA-N
XLogP3.20
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 135318026
5-(1,3-benzothiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 135316378
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazine-3-carboxamide
CID 135316902
N-(3-chloro-4-fluorophenyl)-2-methyl-5-[4-methyl-5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 151575402
N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
CID 135318169
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(5-methyl-1,3-thiazol-2-yl)-1-oxo-1,2,6-thiadiazine-3-carboxamide
CID 142420013
5-(5-bromothiophen-2-yl)-2-methyl-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazine-3-carboxamide
CID 166808339
2-amino-N-(3-chloro-4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 62788368
(3S,5R)-5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317056
N-(3-bromo-4-fluorophenyl)-2-methyl-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
CID 156570284
N-(3-chloro-4-fluorophenyl)-5-(2-ethyl-1,3-thiazol-4-yl)-1,2-oxazole-3-carboxamide
CID 58349862
N-(3-chloro-4-fluorophenyl)-2-methyl-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazine-3-carboxamide
CID 146619262

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 135317121) is 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nc(Br)cs2)=NS1(=O)=O.
What is the InChIKey of 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is AAJHKWNJQDAGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN4O3S2/c1-21-11(13(22)18-7-2-3-9(17)8(16)4-7)5-10(20-26(21,23)24)14-19-12(15)6-25-14/h2-6H,1H3,(H,18,22).
What are the key properties of 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 479.74 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-1,3-thiazol-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 135317121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).