(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate

C16H13NO2S — CID 976399

IUPAC(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-6-13(7-4-10)19-16(18)12-5-8-14-15(9-12)20-11(2)17-14/h3-9H,1-2H3
InChIKeyULDQMPAXLIBFFA-UHFFFAOYSA-N
MW283.35 g/mol
LogP4.13
Rot. Bonds2

About (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate

(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate (PubChem CID 976399) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate
PubChem CID976399
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1
InChIInChI=1S/C16H13NO2S/c1-10-3-6-13(7-4-10)19-16(18)12-5-8-14-15(9-12)20-11(2)17-14/h3-9H,1-2H3
InChIKeyULDQMPAXLIBFFA-UHFFFAOYSA-N
XLogP4.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate (CID 976399) is (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate is Cc1ccc(OC(=O)c2ccc3nc(C)sc3c2)cc1.
What is the InChIKey of (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is ULDQMPAXLIBFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-10-3-6-13(7-4-10)19-16(18)12-5-8-14-15(9-12)20-11(2)17-14/h3-9H,1-2H3.
What are the key properties of (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate?
(4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-methyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 976399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).