3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one

C28H26N2O4S — CID 162516439

IUPAC3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
SMILESCc1ccc2nc(NCC(O)COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3)sc2c1
InChIInChI=1S/C28H26N2O4S/c1-17-8-11-24-26(12-17)35-28(30-24)29-15-20(31)16-33-21-9-10-22-18(2)23(27(32)34-25(22)14-21)13-19-6-4-3-5-7-19/h3-12,14,20,31H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyJGEMUTDIYZJPFT-UHFFFAOYSA-N
MW486.59 g/mol
LogP5.46
Rot. Bonds8

About 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one

3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one (PubChem CID 162516439) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
PubChem CID162516439
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one
SMILESCc1ccc2nc(NCC(O)COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3)sc2c1
InChIInChI=1S/C28H26N2O4S/c1-17-8-11-24-26(12-17)35-28(30-24)29-15-20(31)16-33-21-9-10-22-18(2)23(27(32)34-25(22)14-21)13-19-6-4-3-5-7-19/h3-12,14,20,31H,13,15-16H2,1-2H3,(H,29,30)
InChIKeyJGEMUTDIYZJPFT-UHFFFAOYSA-N
XLogP5.46
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one?
The IUPAC name of 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one (CID 162516439) is 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one is Cc1ccc2nc(NCC(O)COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3)sc2c1.
What is the InChIKey of 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one?
The InChIKey is JGEMUTDIYZJPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-17-8-11-24-26(12-17)35-28(30-24)29-15-20(31)16-33-21-9-10-22-18(2)23(27(32)34-25(22)14-21)13-19-6-4-3-5-7-19/h3-12,14,20,31H,13,15-16H2,1-2H3,(H,29,30).
What are the key properties of 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one?
3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one has a molecular weight of 486.59 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[2-hydroxy-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 162516439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).