1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one

C21H22N2O2S2 — CID 23325668

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2nc3ccccc3s2)cc1)N1CCOCC1
InChIInChI=1S/C21H22N2O2S2/c1-21(2,23-11-13-25-14-12-23)19(24)15-7-9-16(10-8-15)26-20-22-17-5-3-4-6-18(17)27-20/h3-10H,11-14H2,1-2H3
InChIKeyVCVPCNALOONDKH-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one

1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one (PubChem CID 23325668) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
PubChem CID23325668
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
SMILESCC(C)(C(=O)c1ccc(Sc2nc3ccccc3s2)cc1)N1CCOCC1
InChIInChI=1S/C21H22N2O2S2/c1-21(2,23-11-13-25-14-12-23)19(24)15-7-9-16(10-8-15)26-20-22-17-5-3-4-6-18(17)27-20/h3-10H,11-14H2,1-2H3
InChIKeyVCVPCNALOONDKH-UHFFFAOYSA-N
XLogP4.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one (CID 23325668) is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one is CC(C)(C(=O)c1ccc(Sc2nc3ccccc3s2)cc1)N1CCOCC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
The InChIKey is VCVPCNALOONDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-21(2,23-11-13-25-14-12-23)19(24)15-7-9-16(10-8-15)26-20-22-17-5-3-4-6-18(17)27-20/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one?
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one has a molecular weight of 398.55 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-methyl-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 23325668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).