5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid

C16H12N2O3S3 — CID 20792485

IUPAC5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid
SMILESCc1ccc(-c2nc3cc4sc(C)nc4cc3s2)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H12N2O3S3/c1-8-3-4-10(15(5-8)24(19,20)21)16-18-12-7-13-11(6-14(12)23-16)17-9(2)22-13/h3-7H,1-2H3,(H,19,20,21)
InChIKeyVUIAPFJAOUMDHW-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.44
Rot. Bonds2

About 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid

5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid (PubChem CID 20792485) has the molecular formula C16H12N2O3S3 and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid
PubChem CID20792485
Molecular FormulaC16H12N2O3S3
Molecular Weight376.48 g/mol
Exact Mass376.00
IUPAC Name5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid
SMILESCc1ccc(-c2nc3cc4sc(C)nc4cc3s2)c(S(=O)(=O)O)c1
InChIInChI=1S/C16H12N2O3S3/c1-8-3-4-10(15(5-8)24(19,20)21)16-18-12-7-13-11(6-14(12)23-16)17-9(2)22-13/h3-7H,1-2H3,(H,19,20,21)
InChIKeyVUIAPFJAOUMDHW-UHFFFAOYSA-N
XLogP4.44
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(4-methylphenyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazole
CID 22892825
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
2,5-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 852255
3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)phenol
CID 136750938
5-chloro-2-(5-methyl-1,3-benzothiazol-2-yl)aniline
CID 43305050
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
2-methylindeno[2,1-f][1,3]benzothiazol-9-one
CID 102382197
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
6-tert-butyl-2-methyl-1,3-benzothiazole;2-tert-butyl-6-methylnaphthalene
CID 158521630
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid?
The IUPAC name of 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid (CID 20792485) is 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid is Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid?
The InChIKey is VUIAPFJAOUMDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S3/c1-8-3-4-10(15(5-8)24(19,20)21)16-18-12-7-13-11(6-14(12)23-16)17-9(2)22-13/h3-7H,1-2H3,(H,19,20,21).
What are the key properties of 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid?
5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid has a molecular weight of 376.48 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 20792485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).