2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

C20H21NO2S2 — CID 155534501

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H21NO2S2/c1-12(2)14-10-18(23-4)13(3)9-15(14)17(22)11-24-20-21-16-7-5-6-8-19(16)25-20/h5-10,12H,11H2,1-4H3
InChIKeyMHNUQRXDXHJLRF-UHFFFAOYSA-N
MW371.53 g/mol
LogP5.71
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (PubChem CID 155534501) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
PubChem CID155534501
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone
SMILESCOc1cc(C(C)C)c(C(=O)CSc2nc3ccccc3s2)cc1C
InChIInChI=1S/C20H21NO2S2/c1-12(2)14-10-18(23-4)13(3)9-15(14)17(22)11-24-20-21-16-7-5-6-8-19(16)25-20/h5-10,12H,11H2,1-4H3
InChIKeyMHNUQRXDXHJLRF-UHFFFAOYSA-N
XLogP5.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone (CID 155534501) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is COc1cc(C(C)C)c(C(=O)CSc2nc3ccccc3s2)cc1C.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
The InChIKey is MHNUQRXDXHJLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c1-12(2)14-10-18(23-4)13(3)9-15(14)17(22)11-24-20-21-16-7-5-6-8-19(16)25-20/h5-10,12H,11H2,1-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone has a molecular weight of 371.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methoxy-5-methyl-2-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 155534501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).