1,2-benzothiazole;1,2-benzoxazole;ethane;methane

C23H38N2OS — CID 159246533

IUPAC1,2-benzothiazole;1,2-benzoxazole;ethane;methane
SMILESC.CC.CC.CC.CC.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C7H5NO.C7H5NS.4C2H6.CH4/c2*1-2-4-7-6(3-1)5-8-9-7;4*1-2;/h2*1-5H;4*1-2H3;1H4
InChIKeyKUTDQOSGFMAXGH-UHFFFAOYSA-N
MW390.64 g/mol
LogP8.86
Rot. Bonds

About 1,2-benzothiazole;1,2-benzoxazole;ethane;methane

1,2-benzothiazole;1,2-benzoxazole;ethane;methane (PubChem CID 159246533) has the molecular formula C23H38N2OS and a molecular weight of 390.64 g/mol. Its IUPAC name is 1,2-benzothiazole;1,2-benzoxazole;ethane;methane.

Molecular Properties

Compound Name1,2-benzothiazole;1,2-benzoxazole;ethane;methane
PubChem CID159246533
Molecular FormulaC23H38N2OS
Molecular Weight390.64 g/mol
Exact Mass390.27
IUPAC Name1,2-benzothiazole;1,2-benzoxazole;ethane;methane
SMILESC.CC.CC.CC.CC.c1ccc2oncc2c1.c1ccc2sncc2c1
InChIInChI=1S/C7H5NO.C7H5NS.4C2H6.CH4/c2*1-2-4-7-6(3-1)5-8-9-7;4*1-2;/h2*1-5H;4*1-2H3;1H4
InChIKeyKUTDQOSGFMAXGH-UHFFFAOYSA-N
XLogP8.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;bis(1,2-benzothiazole);formaldehyde;hydride
CID 174390040
1,2-benzothiazole;oxalic acid
CID 162308201
azanium;1,2-benzoxazole;methanesulfonate
CID 22336184
1,2-benzoxazole;1,3-thiazole
CID 90009416
1,3-benzothiazole-2-carboxylic acid;1,2-benzoxazole
CID 174533353
ethane;5-methyl-1,2-benzothiazole
CID 91161851
3-aminonaphthalene-2-carbaldehyde;1,2-benzoxazole
CID 175393218
1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;ethane;1H-indole;methane;oxadiazole;4,5,6,7-tetrahydro-1-benzothiophene;thiadiazole;1H-1,2,4-triazole;2H-triazole
CID 159526361
1,2-benzothiazole;1,2-benzoxazole;furo[3,2-c]pyridine;1H-indazole;1,8-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;phthalazine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-c]pyridine;thieno[3,2-c]pyridine
CID 161137361
1,2-benzothiazole;1,2-benzoxazole;1,3-benzoxazole;cinnoline;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;isoquinoline;(2-methylpropane);3H-pyrrolo[3,2-b]pyridine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[5,4-b]pyridine
CID 157409112
6-(1-methylcyclopentyl)-1,2-benzoxazole
CID 166997673
1,2-benzoxazin-4-one
CID 22019877

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;ethane;methane?
The IUPAC name of 1,2-benzothiazole;1,2-benzoxazole;ethane;methane (CID 159246533) is 1,2-benzothiazole;1,2-benzoxazole;ethane;methane.
What is the SMILES notation for 1,2-benzothiazole;1,2-benzoxazole;ethane;methane?
The canonical SMILES for 1,2-benzothiazole;1,2-benzoxazole;ethane;methane is C.CC.CC.CC.CC.c1ccc2oncc2c1.c1ccc2sncc2c1.
What is the InChIKey of 1,2-benzothiazole;1,2-benzoxazole;ethane;methane?
The InChIKey is KUTDQOSGFMAXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C7H5NS.4C2H6.CH4/c2*1-2-4-7-6(3-1)5-8-9-7;4*1-2;/h2*1-5H;4*1-2H3;1H4.
What are the key properties of 1,2-benzothiazole;1,2-benzoxazole;ethane;methane?
1,2-benzothiazole;1,2-benzoxazole;ethane;methane has a molecular weight of 390.64 g/mol, XLogP of 8.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazole;1,2-benzoxazole;ethane;methane is sourced from PubChem (CID 159246533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).