bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol

C43H41N5OS5 — CID 161198178

IUPACbis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol
SMILESCc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/3C9H9NS.C8H7NOS.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3
InChIKeyUUQADUFTNSPSNE-UHFFFAOYSA-N
MW804.17 g/mol
LogP13.65
Rot. Bonds

About bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol

bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol (PubChem CID 161198178) has the molecular formula C43H41N5OS5 and a molecular weight of 804.17 g/mol. Its IUPAC name is bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Namebis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol
PubChem CID161198178
Molecular FormulaC43H41N5OS5
Molecular Weight804.17 g/mol
Exact Mass803.19
IUPAC Namebis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol
SMILESCc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1
InChIInChI=1S/3C9H9NS.C8H7NOS.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3
InChIKeyUUQADUFTNSPSNE-UHFFFAOYSA-N
XLogP13.65
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.17
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol?
The IUPAC name of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol (CID 161198178) is bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol.
What is the SMILES notation for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol?
The canonical SMILES for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol is Cc1ccc2nc(C)sc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1nc2cc(O)ccc2s1.Cc1nc2ccccc2s1.
What is the InChIKey of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol?
The InChIKey is UUQADUFTNSPSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H9NS.C8H7NOS.C8H7NS/c2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-5-9-7-4-6(10)2-3-8(7)11-5;1-6-9-7-4-2-3-5-8(7)10-6/h3*3-5H,1-2H3;2-4,10H,1H3;2-5H,1H3.
What are the key properties of bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol?
bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol has a molecular weight of 804.17 g/mol, XLogP of 13.65, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dimethyl-1,3-benzothiazole);2,6-dimethyl-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzothiazol-5-ol is sourced from PubChem (CID 161198178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).