6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione

C16H14N2O3S — CID 511630

IUPAC6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc(NC2=C(C)C(=O)c3nc(C)sc3C2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-8-12(18-10-4-6-11(21-3)7-5-10)15(20)16-13(14(8)19)17-9(2)22-16/h4-7,18H,1-3H3
InChIKeyITRWKRMWNIHFMQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.23
Rot. Bonds3

About 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione

6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione (PubChem CID 511630) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
PubChem CID511630
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione
SMILESCOc1ccc(NC2=C(C)C(=O)c3nc(C)sc3C2=O)cc1
InChIInChI=1S/C16H14N2O3S/c1-8-12(18-10-4-6-11(21-3)7-5-10)15(20)16-13(14(8)19)17-9(2)22-16/h4-7,18H,1-3H3
InChIKeyITRWKRMWNIHFMQ-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The IUPAC name of 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione (CID 511630) is 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione is COc1ccc(NC2=C(C)C(=O)c3nc(C)sc3C2=O)cc1.
What is the InChIKey of 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
The InChIKey is ITRWKRMWNIHFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-8-12(18-10-4-6-11(21-3)7-5-10)15(20)16-13(14(8)19)17-9(2)22-16/h4-7,18H,1-3H3.
What are the key properties of 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione?
6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione has a molecular weight of 314.37 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyanilino)-2,5-dimethyl-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 511630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).