2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one

C33H30N2O4S — CID 70166633

IUPAC2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2Cc3ccc(Cn4sc5ccccc5c4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C33H30N2O4S/c1-22(12-13-23-8-4-3-5-9-23)39-30-19-26(16-17-29(30)38-2)34-21-25-15-14-24(18-28(25)32(34)36)20-35-33(37)27-10-6-7-11-31(27)40-35/h3-11,14-19,22H,12-13,20-21H2,1-2H3
InChIKeyLSYJCCFKSVDDSK-UHFFFAOYSA-N
MW550.68 g/mol
LogP6.68
Rot. Bonds9

About 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one

2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one (PubChem CID 70166633) has the molecular formula C33H30N2O4S and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one
PubChem CID70166633
Molecular FormulaC33H30N2O4S
Molecular Weight550.68 g/mol
Exact Mass550.19
IUPAC Name2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc(N2Cc3ccc(Cn4sc5ccccc5c4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
InChIInChI=1S/C33H30N2O4S/c1-22(12-13-23-8-4-3-5-9-23)39-30-19-26(16-17-29(30)38-2)34-21-25-15-14-24(18-28(25)32(34)36)20-35-33(37)27-10-6-7-11-31(27)40-35/h3-11,14-19,22H,12-13,20-21H2,1-2H3
InChIKeyLSYJCCFKSVDDSK-UHFFFAOYSA-N
XLogP6.68
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one (CID 70166633) is 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one is COc1ccc(N2Cc3ccc(Cn4sc5ccccc5c4=O)cc3C2=O)cc1OC(C)CCc1ccccc1.
What is the InChIKey of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one?
The InChIKey is LSYJCCFKSVDDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O4S/c1-22(12-13-23-8-4-3-5-9-23)39-30-19-26(16-17-29(30)38-2)34-21-25-15-14-24(18-28(25)32(34)36)20-35-33(37)27-10-6-7-11-31(27)40-35/h3-11,14-19,22H,12-13,20-21H2,1-2H3.
What are the key properties of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one?
2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one has a molecular weight of 550.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-3-oxo-1H-isoindol-5-yl]methyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 70166633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).