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

C70H98N6S6 — CID 158661427

IUPAC4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C
InChIInChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3
InChIKeyICUOPLDMBVBVSG-UHFFFAOYSA-N
MW1216.00 g/mol
LogP24.87
Rot. Bonds

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

4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) (PubChem CID 158661427) has the molecular formula C70H98N6S6 and a molecular weight of 1216.00 g/mol. Its IUPAC name is 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole).

Molecular Properties

Compound Name4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
PubChem CID158661427
Molecular FormulaC70H98N6S6
Molecular Weight1216.00 g/mol
Exact Mass1214.62
IUPAC Name4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)
SMILESCC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C
InChIInChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3
InChIKeyICUOPLDMBVBVSG-UHFFFAOYSA-N
XLogP24.87
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.00
LogP ≤ 524.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The IUPAC name of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) (CID 158661427) is 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole).
What is the SMILES notation for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The canonical SMILES for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) is CC.CC.CC.CC.CC.CC.Cc1cc(C)c2ncsc2c1C.Cc1cc(C)c2scnc2c1C.Cc1cc2ncsc2c(C)c1C.Cc1cc2ncsc2c(C)c1C.Cc1ccc(C)c2scnc12.Cc1ccc2ncsc2c1C.
What is the InChIKey of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
The InChIKey is ICUOPLDMBVBVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H11NS.2C9H9NS.6C2H6/c2*1-6-4-9-10(12-5-11-9)8(3)7(6)2;1-6-4-7(2)10-9(8(6)3)11-5-12-10;1-6-4-7(2)9-10(8(6)3)12-5-11-9;1-6-3-4-8-9(7(6)2)11-5-10-8;1-6-3-4-7(2)9-8(6)10-5-11-9;6*1-2/h4*4-5H,1-3H3;2*3-5H,1-2H3;6*1-2H3.
What are the key properties of 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole)?
4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) has a molecular weight of 1216.00 g/mol, XLogP of 24.87, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3-benzothiazole;6,7-dimethyl-1,3-benzothiazole;ethane;4,5,7-trimethyl-1,3-benzothiazole;4,6,7-trimethyl-1,3-benzothiazole;bis(5,6,7-trimethyl-1,3-benzothiazole) is sourced from PubChem (CID 158661427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).