5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide

C16H16BrClFN3O2S2 — CID 142420219

IUPAC5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESC=S1(=O)NC(c2ccc(Br)s2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N1C
InChIInChI=1S/C16H16BrClFN3O2S2/c1-22-13(16(23)20-9-3-4-11(19)10(18)7-9)8-12(21-26(22,2)24)14-5-6-15(17)25-14/h3-7,12-13H,2,8H2,1H3,(H,20,23)(H,21,24)
InChIKeyUNEBKJINDYSMDV-UHFFFAOYSA-N
MW480.81 g/mol
LogP3.82
Rot. Bonds3

About 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide

5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420219) has the molecular formula C16H16BrClFN3O2S2 and a molecular weight of 480.81 g/mol. Its IUPAC name is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420219
Molecular FormulaC16H16BrClFN3O2S2
Molecular Weight480.81 g/mol
Exact Mass478.95
IUPAC Name5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
SMILESC=S1(=O)NC(c2ccc(Br)s2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N1C
InChIInChI=1S/C16H16BrClFN3O2S2/c1-22-13(16(23)20-9-3-4-11(19)10(18)7-9)8-12(21-26(22,2)24)14-5-6-15(17)25-14/h3-7,12-13H,2,8H2,1H3,(H,20,23)(H,21,24)
InChIKeyUNEBKJINDYSMDV-UHFFFAOYSA-N
XLogP3.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.81
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[5-(1,5-dimethylpyrazol-4-yl)thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 161341708
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-1,1-dioxo-2-prop-2-enyl-1,2,6-thiadiazinane-3-carboxamide
CID 142420096
(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-(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
(3R,5S)-N-(3-chloro-4-fluorophenyl)-2-methyl-1,1-dioxo-5-(1,2-thiazol-5-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317606
(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-[4-[1-(2-hydroxyethyl)pyrazol-4-yl]thiophen-2-yl]-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide
CID 142420228
(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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide (CID 142420219) is 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide is C=S1(=O)NC(c2ccc(Br)s2)CC(C(=O)Nc2ccc(F)c(Cl)c2)N1C.
What is the InChIKey of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is UNEBKJINDYSMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFN3O2S2/c1-22-13(16(23)20-9-3-4-11(19)10(18)7-9)8-12(21-26(22,2)24)14-5-6-15(17)25-14/h3-7,12-13H,2,8H2,1H3,(H,20,23)(H,21,24).
What are the key properties of 5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide?
5-(5-bromothiophen-2-yl)-N-(3-chloro-4-fluorophenyl)-2-methyl-1-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 480.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-methylidene-1-oxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).