2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole

C16H15NO3S — CID 1087077

IUPAC2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(OC)c(-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C16H15NO3S/c1-18-12-9-14(20-3)13(19-2)8-10(12)16-17-11-6-4-5-7-15(11)21-16/h4-9H,1-3H3
InChIKeyJOYFHMJAXMRBJM-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.99
Rot. Bonds4

About 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole

2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole (PubChem CID 1087077) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole
PubChem CID1087077
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(OC)c(-c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C16H15NO3S/c1-18-12-9-14(20-3)13(19-2)8-10(12)16-17-11-6-4-5-7-15(11)21-16/h4-9H,1-3H3
InChIKeyJOYFHMJAXMRBJM-UHFFFAOYSA-N
XLogP3.99
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole (CID 1087077) is 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole is COc1cc(OC)c(-c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole?
The InChIKey is JOYFHMJAXMRBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-18-12-9-14(20-3)13(19-2)8-10(12)16-17-11-6-4-5-7-15(11)21-16/h4-9H,1-3H3.
What are the key properties of 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole?
2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole has a molecular weight of 301.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 1087077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).