2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one

C20H17ClN4O2S2 — CID 2821886

IUPAC2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one
SMILESCn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-25-18(10-17-19(27)22-14-4-2-3-5-16(14)29-17)23-24-20(25)28-11-15(26)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3,(H,22,27)
InChIKeyNSCGMOAHKPMXEL-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.10
Rot. Bonds6

About 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one

2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 2821886) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID2821886
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one
SMILESCn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-25-18(10-17-19(27)22-14-4-2-3-5-16(14)29-17)23-24-20(25)28-11-15(26)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3,(H,22,27)
InChIKeyNSCGMOAHKPMXEL-UHFFFAOYSA-N
XLogP4.10
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one (CID 2821886) is 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one is Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is NSCGMOAHKPMXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-25-18(10-17-19(27)22-14-4-2-3-5-16(14)29-17)23-24-20(25)28-11-15(26)12-6-8-13(21)9-7-12/h2-9,17H,10-11H2,1H3,(H,22,27).
What are the key properties of 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one?
2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 444.97 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 2821886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).