[4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate

C52H43NO7S2 — CID 22052698

About [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate

[4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 22052698) has the molecular formula C52H43NO7S2 and a molecular weight of 858.05 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

• Compound Name: [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate
• PubChem CID: 22052698
• Molecular Formula: C52H43NO7S2
• Molecular Weight: 858.05 g/mol
• Exact Mass: 857.25
• IUPAC Name: [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate
• SMILES: CC(=O)OC1C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C1Sc1nc2ccccc2s1
• InChI: InChI=1S/C52H43NO7S2/c1-35(54)59-50-49(40-26-27-43(56-32-37-18-8-3-9-19-37)44(28-40)57-33-38-20-10-4-11-21-38)60-46-30-41(55-31-36-16-6-2-7-17-36)29-45(58-34-39-22-12-5-13-23-39)48(46)51(50)62-52-53-42-24-14-15-25-47(42)61-52/h2-30,49-51H,31-34H2,1H3
• InChIKey: JATFURSGYQDGPY-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 85.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.05
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate?

The IUPAC name of [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate (CID 22052698) is [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate.

What is the SMILES notation for [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate?

The canonical SMILES for [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)OC1C(c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)Oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2C1Sc1nc2ccccc2s1.

What is the InChIKey of [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate?

The InChIKey is JATFURSGYQDGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43NO7S2/c1-35(54)59-50-49(40-26-27-43(56-32-37-18-8-3-9-19-37)44(28-40)57-33-38-20-10-4-11-21-38)60-46-30-41(55-31-36-16-6-2-7-17-36)29-45(58-34-39-22-12-5-13-23-39)48(46)51(50)62-52-53-42-24-14-15-25-47(42)61-52/h2-30,49-51H,31-34H2,1H3.

What are the key properties of [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate?

[4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 858.05 g/mol, XLogP of 12.51, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzothiazol-2-ylsulfanyl)-2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 22052698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).