4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole

C62H81N7O2S6 — CID 159705673

IUPAC4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2scnc2c1.Cc1cc2ncsc2cc1C.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1C.O=[N+]([O-])c1ccc2scnc2c1
InChIInChI=1S/3C9H9NS.2C8H7NS.C7H4N2O2S.6C2H6/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)10-5-11-8;2*1-6-2-3-8-7(4-6)9-5-10-8;10-9(11)5-1-2-7-6(3-5)8-4-12-7;6*1-2/h3*3-5H,1-2H3;2*2-5H,1H3;1-4H;6*1-2H3
InChIKeyMYEHBSYDSUHENC-UHFFFAOYSA-N
MW1148.78 g/mol
LogP22.31
Rot. Bonds1

About 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole

4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole (PubChem CID 159705673) has the molecular formula C62H81N7O2S6 and a molecular weight of 1148.78 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole
PubChem CID159705673
Molecular FormulaC62H81N7O2S6
Molecular Weight1148.78 g/mol
Exact Mass1147.48
IUPAC Name4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2scnc2c1.Cc1cc2ncsc2cc1C.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1C.O=[N+]([O-])c1ccc2scnc2c1
InChIInChI=1S/3C9H9NS.2C8H7NS.C7H4N2O2S.6C2H6/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)10-5-11-8;2*1-6-2-3-8-7(4-6)9-5-10-8;10-9(11)5-1-2-7-6(3-5)8-4-12-7;6*1-2/h3*3-5H,1-2H3;2*2-5H,1H3;1-4H;6*1-2H3
InChIKeyMYEHBSYDSUHENC-UHFFFAOYSA-N
XLogP22.31
TPSA120.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.78
LogP ≤ 522.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole?
The IUPAC name of 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole (CID 159705673) is 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole.
What is the SMILES notation for 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole?
The canonical SMILES for 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole is CC.CC.CC.CC.CC.CC.Cc1cc(C)c2scnc2c1.Cc1cc2ncsc2cc1C.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1.Cc1ccc2scnc2c1C.O=[N+]([O-])c1ccc2scnc2c1.
What is the InChIKey of 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole?
The InChIKey is MYEHBSYDSUHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9NS.2C8H7NS.C7H4N2O2S.6C2H6/c1-6-3-8-9(4-7(6)2)11-5-10-8;1-6-3-7(2)9-8(4-6)10-5-11-9;1-6-3-4-8-9(7(6)2)10-5-11-8;2*1-6-2-3-8-7(4-6)9-5-10-8;10-9(11)5-1-2-7-6(3-5)8-4-12-7;6*1-2/h3*3-5H,1-2H3;2*2-5H,1H3;1-4H;6*1-2H3.
What are the key properties of 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole?
4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole has a molecular weight of 1148.78 g/mol, XLogP of 22.31, 1 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-benzothiazole;5,6-dimethyl-1,3-benzothiazole;5,7-dimethyl-1,3-benzothiazole;ethane;bis(5-methyl-1,3-benzothiazole);5-nitro-1,3-benzothiazole is sourced from PubChem (CID 159705673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).