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

C16H14ClFN4O5S3 — CID 135318169

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
SMILESCS(=O)(=O)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nccs2)=NS1(=O)=O
InChIInChI=1S/C16H14ClFN4O5S3/c1-29(24,25)7-5-22-14(15(23)20-10-2-3-12(18)11(17)8-10)9-13(21-30(22,26)27)16-19-4-6-28-16/h2-4,6,8-9H,5,7H2,1H3,(H,20,23)
InChIKeyVWNMLNKXDVVMJJ-UHFFFAOYSA-N
MW492.96 g/mol
LogP1.85
Rot. Bonds6

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

N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide (PubChem CID 135318169) has the molecular formula C16H14ClFN4O5S3 and a molecular weight of 492.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
PubChem CID135318169
Molecular FormulaC16H14ClFN4O5S3
Molecular Weight492.96 g/mol
Exact Mass491.98
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide
SMILESCS(=O)(=O)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nccs2)=NS1(=O)=O
InChIInChI=1S/C16H14ClFN4O5S3/c1-29(24,25)7-5-22-14(15(23)20-10-2-3-12(18)11(17)8-10)9-13(21-30(22,26)27)16-19-4-6-28-16/h2-4,6,8-9H,5,7H2,1H3,(H,20,23)
InChIKeyVWNMLNKXDVVMJJ-UHFFFAOYSA-N
XLogP1.85
TPSA125.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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
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)-2-methyl-1,1-dioxo-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazine-3-carboxamide
CID 135316902
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-5-(5-methyl-1,3-thiazol-2-yl)-1-oxo-1,2,6-thiadiazine-3-carboxamide
CID 142420013
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-methyl-5-(1,2-thiazol-3-yl)-1,2,6-thiadiazine-3-carboxamide
CID 146619262
3-amino-2-chloro-N-(3-chloro-4-fluorophenyl)benzamide
CID 112574586
N-(3-chloro-4-fluorophenyl)-2-methylpyrazole-3-carboxamide
CID 6465834
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-(3-methoxypropyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
CID 135317589
4-amino-N-(3-chloro-4-fluorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357288

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of 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) is N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide is CS(=O)(=O)CCN1C(C(=O)Nc2ccc(F)c(Cl)c2)=CC(c2nccs2)=NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is VWNMLNKXDVVMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O5S3/c1-29(24,25)7-5-22-14(15(23)20-10-2-3-12(18)11(17)8-10)9-13(21-30(22,26)27)16-19-4-6-28-16/h2-4,6,8-9H,5,7H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfonylethyl)-1,1-dioxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 135318169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).