2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

C32H24N4O4S4 — CID 157329405

IUPAC2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
SMILESCc1nc2cc3nc(-c4cc(O)c(C)cc4O)sc3cc2s1.Cc1nc2cc3sc(-c4cc(O)c(C)cc4O)nc3cc2s1
InChIInChI=1S/2C16H12N2O2S2/c1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10/h2*3-6,19-20H,1-2H3
InChIKeyBFCMKPPLCGQABG-UHFFFAOYSA-N
MW656.84 g/mol
LogP9.20
Rot. Bonds2

About 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol

2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (PubChem CID 157329405) has the molecular formula C32H24N4O4S4 and a molecular weight of 656.84 g/mol. Its IUPAC name is 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Name2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
PubChem CID157329405
Molecular FormulaC32H24N4O4S4
Molecular Weight656.84 g/mol
Exact Mass656.07
IUPAC Name2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol
SMILESCc1nc2cc3nc(-c4cc(O)c(C)cc4O)sc3cc2s1.Cc1nc2cc3sc(-c4cc(O)c(C)cc4O)nc3cc2s1
InChIInChI=1S/2C16H12N2O2S2/c1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10/h2*3-6,19-20H,1-2H3
InChIKeyBFCMKPPLCGQABG-UHFFFAOYSA-N
XLogP9.20
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 59.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol with MolForge

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Related Compounds

2,6-dimethyl-1,3-benzothiazol-5-ol
CID 126677405
6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 22892825
5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid
CID 20792485
2-methyl-4-(2-methyl-1,3-benzothiazol-5-yl)phenol
CID 155918906
2,6-dimethyl-1,3-benzothiazol-5-amine
CID 46912036
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
2,6-bis(3-methylthiophen-2-yl)-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 146695728
2-methyl-6-phenyl-1,3-benzothiazol-5-amine
CID 58470111
4-(5-fluoro-1,3-benzothiazol-2-yl)-3-methylphenol
CID 136750939
5-amino-2-methyl-1,3-benzothiazole-6-thiol
CID 142933865

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The IUPAC name of 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol (CID 157329405) is 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol.
What is the SMILES notation for 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The canonical SMILES for 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is Cc1nc2cc3nc(-c4cc(O)c(C)cc4O)sc3cc2s1.Cc1nc2cc3sc(-c4cc(O)c(C)cc4O)nc3cc2s1.
What is the InChIKey of 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
The InChIKey is BFCMKPPLCGQABG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H12N2O2S2/c1-7-3-13(20)9(4-12(7)19)16-18-11-6-14-10(5-15(11)22-16)17-8(2)21-14;1-7-3-13(20)9(4-12(7)19)16-18-11-5-10-14(6-15(11)22-16)21-8(2)17-10/h2*3-6,19-20H,1-2H3.
What are the key properties of 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol?
2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol has a molecular weight of 656.84 g/mol, XLogP of 9.20, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-methyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-2-yl)benzene-1,4-diol;2-methyl-5-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzene-1,4-diol is sourced from PubChem (CID 157329405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).