2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one

C26H24N4O4S4 — CID 139115168

IUPAC2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one
SMILESCOc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1.COc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1
InChIInChI=1S/2C13H12N2O2S2/c2*1-13(2)12(16)15-11(19-13)10-14-8-5-4-7(17-3)6-9(8)18-10/h2*4-6H,1-3H3
InChIKeyQJQWCOLVXKWOEV-UHFFFAOYSA-N
MW584.77 g/mol
LogP6.21
Rot. Bonds4

About 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one

2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one (PubChem CID 139115168) has the molecular formula C26H24N4O4S4 and a molecular weight of 584.77 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one
PubChem CID139115168
Molecular FormulaC26H24N4O4S4
Molecular Weight584.77 g/mol
Exact Mass584.07
IUPAC Name2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one
SMILESCOc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1.COc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1
InChIInChI=1S/2C13H12N2O2S2/c2*1-13(2)12(16)15-11(19-13)10-14-8-5-4-7(17-3)6-9(8)18-10/h2*4-6H,1-3H3
InChIKeyQJQWCOLVXKWOEV-UHFFFAOYSA-N
XLogP6.21
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.77
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
6-methoxy-2-(3-methylphenyl)-1,3-benzothiazole
CID 25232186
6-methoxy-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 11255311
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
3-hydroxy-2-(6-methoxy-1,3-benzothiazol-2-yl)inden-1-one
CID 135708267
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913
5-(6-methoxy-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 79511841
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one?
The IUPAC name of 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one (CID 139115168) is 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one.
What is the SMILES notation for 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one?
The canonical SMILES for 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one is COc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1.COc1ccc2nc(C3=NC(=O)C(C)(C)S3)sc2c1.
What is the InChIKey of 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one?
The InChIKey is QJQWCOLVXKWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2O2S2/c2*1-13(2)12(16)15-11(19-13)10-14-8-5-4-7(17-3)6-9(8)18-10/h2*4-6H,1-3H3.
What are the key properties of 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one?
2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one has a molecular weight of 584.77 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-benzothiazol-2-yl)-5,5-dimethyl-1,3-thiazol-4-one is sourced from PubChem (CID 139115168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).