5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane

C16H16BrClFN3O3S2 — CID 157089920

IUPAC5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane
SMILESC.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(Br)s2)=NS1(=O)=O
InChIInChI=1S/C15H12BrClFN3O3S2.CH4/c1-21-12(15(22)19-8-2-3-10(18)9(17)6-8)7-11(20-26(21,23)24)13-4-5-14(16)25-13;/h2-6,12H,7H2,1H3,(H,19,22);1H4
InChIKeyAENVEFPBXGZSJQ-UHFFFAOYSA-N
MW496.81 g/mol
LogP4.32
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane

5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane (PubChem CID 157089920) has the molecular formula C16H16BrClFN3O3S2 and a molecular weight of 496.81 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane
PubChem CID157089920
Molecular FormulaC16H16BrClFN3O3S2
Molecular Weight496.81 g/mol
Exact Mass494.95
IUPAC Name5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane
SMILESC.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(Br)s2)=NS1(=O)=O
InChIInChI=1S/C15H12BrClFN3O3S2.CH4/c1-21-12(15(22)19-8-2-3-10(18)9(17)6-8)7-11(20-26(21,23)24)13-4-5-14(16)25-13;/h2-6,12H,7H2,1H3,(H,19,22);1H4
InChIKeyAENVEFPBXGZSJQ-UHFFFAOYSA-N
XLogP4.32
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.81
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420219
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-(trideuteriomethyl)-1,2,6-thiadiazinane-3-carboxamide
CID 153493251
(3S,5R)-5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316782
5-(5-bromo-4-chlorothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316786
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317126
(3S,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(1-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420052
(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
(3R,5S)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420162
(3S,5R)-5-(4-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420326
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-5-[5-(3-methylimidazol-4-yl)thiophen-2-yl]-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135316998
N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazinane-3-carboxamide;methane
CID 161011771
N-(3-chloro-4-fluorophenyl)-5-[5-(1,3-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135318405

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane (CID 157089920) is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane is C.CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(Br)s2)=NS1(=O)=O.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane?
The InChIKey is AENVEFPBXGZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN3O3S2.CH4/c1-21-12(15(22)19-8-2-3-10(18)9(17)6-8)7-11(20-26(21,23)24)13-4-5-14(16)25-13;/h2-6,12H,7H2,1H3,(H,19,22);1H4.
What are the key properties of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane?
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane has a molecular weight of 496.81 g/mol, XLogP of 4.32, 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)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-3,4-dihydro-1,2,6-thiadiazine-3-carboxamide;methane is sourced from PubChem (CID 157089920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).