N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

C16H18ClFN4O2S3 — CID 142420286

IUPACN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCSCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O
InChIInChI=1S/C16H18ClFN4O2S3/c1-25-7-5-22-14(9-13(21-27(22)24)16-19-4-6-26-16)15(23)20-10-2-3-12(18)11(17)8-10/h2-4,6,8,13-14,21H,5,7,9H2,1H3,(H,20,23)
InChIKeyZXKGGBIEBJYKLW-UHFFFAOYSA-N
MW449.00 g/mol
LogP3.22
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide

N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 142420286) has the molecular formula C16H18ClFN4O2S3 and a molecular weight of 449.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID142420286
Molecular FormulaC16H18ClFN4O2S3
Molecular Weight449.00 g/mol
Exact Mass448.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCSCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O
InChIInChI=1S/C16H18ClFN4O2S3/c1-25-7-5-22-14(9-13(21-27(22)24)16-19-4-6-26-16)15(23)20-10-2-3-12(18)11(17)8-10/h2-4,6,8,13-14,21H,5,7,9H2,1H3,(H,20,23)
InChIKeyZXKGGBIEBJYKLW-UHFFFAOYSA-N
XLogP3.22
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide (CID 142420286) is N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is CSCCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2nccs2)NS1=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is ZXKGGBIEBJYKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S3/c1-25-7-5-22-14(9-13(21-27(22)24)16-19-4-6-26-16)15(23)20-10-2-3-12(18)11(17)8-10/h2-4,6,8,13-14,21H,5,7,9H2,1H3,(H,20,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 449.00 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(2-methylsulfanylethyl)-1-oxo-5-(1,3-thiazol-2-yl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 142420286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).