1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone

C17H15NO4S — CID 22887469

IUPAC1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C17H15NO4S/c1-20-12-8-10(9-13(21-2)16(12)22-3)15(19)17-18-11-6-4-5-7-14(11)23-17/h4-9H,1-3H3
InChIKeyZGWBHJMLLURULE-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.55
Rot. Bonds5

About 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone

1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 22887469) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID22887469
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C17H15NO4S/c1-20-12-8-10(9-13(21-2)16(12)22-3)15(19)17-18-11-6-4-5-7-14(11)23-17/h4-9H,1-3H3
InChIKeyZGWBHJMLLURULE-UHFFFAOYSA-N
XLogP3.55
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone (CID 22887469) is 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZGWBHJMLLURULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-20-12-8-10(9-13(21-2)16(12)22-3)15(19)17-18-11-6-4-5-7-14(11)23-17/h4-9H,1-3H3.
What are the key properties of 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone?
1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 329.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 22887469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).