3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole

C13H12N2OS2 — CID 52515518

IUPAC3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CSC2=Nc3ccccc3CS2)no1
InChIInChI=1S/C13H12N2OS2/c1-9-6-11(15-16-9)8-18-13-14-12-5-3-2-4-10(12)7-17-13/h2-6H,7-8H2,1H3
InChIKeyGKBLGEZWRCLPTA-UHFFFAOYSA-N
MW276.39 g/mol
LogP4.15
Rot. Bonds2

About 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole

3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole (PubChem CID 52515518) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
PubChem CID52515518
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole
SMILESCc1cc(CSC2=Nc3ccccc3CS2)no1
InChIInChI=1S/C13H12N2OS2/c1-9-6-11(15-16-9)8-18-13-14-12-5-3-2-4-10(12)7-17-13/h2-6H,7-8H2,1H3
InChIKeyGKBLGEZWRCLPTA-UHFFFAOYSA-N
XLogP4.15
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9106149
2-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 8004916
5-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-3-benzyl-1,2,4-oxadiazole
CID 38875128
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-methylchromen-2-one
CID 7613994
4-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-7-hydroxy-8-methylchromen-2-one
CID 55424966
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 51087838
2-(2-methyl-3-methylsulfonylpropyl)sulfanyl-4H-3,1-benzothiazine
CID 75468746
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,3-benzoxazole
CID 47008823
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-propan-2-ylacetamide
CID 8004897
3-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79134396
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
4-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)ethoxy]benzonitrile
CID 46626805

Frequently Asked Questions

What is the IUPAC name of 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole (CID 52515518) is 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole is Cc1cc(CSC2=Nc3ccccc3CS2)no1.
What is the InChIKey of 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
The InChIKey is GKBLGEZWRCLPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-9-6-11(15-16-9)8-18-13-14-12-5-3-2-4-10(12)7-17-13/h2-6H,7-8H2,1H3.
What are the key properties of 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole?
3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole has a molecular weight of 276.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4H-3,1-benzothiazin-2-ylsulfanylmethyl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 52515518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).