dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate

C32H29NO6S — CID 22351087

IUPACdimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(Cc4cccc5ccccc45)ccc32)cc1)C(=O)OC
InChIInChI=1S/C32H29NO6S/c1-37-30(34)27(31(35)38-2)19-21-10-13-25(14-11-21)39-17-16-33-28-15-12-22(20-29(28)40-32(33)36)18-24-8-5-7-23-6-3-4-9-26(23)24/h3-15,20,27H,16-19H2,1-2H3
InChIKeyFELPFTZBWZTNFK-UHFFFAOYSA-N
MW555.65 g/mol
LogP5.39
Rot. Bonds10

About dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate

dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate (PubChem CID 22351087) has the molecular formula C32H29NO6S and a molecular weight of 555.65 g/mol. Its IUPAC name is dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
PubChem CID22351087
Molecular FormulaC32H29NO6S
Molecular Weight555.65 g/mol
Exact Mass555.17
IUPAC Namedimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(Cc4cccc5ccccc45)ccc32)cc1)C(=O)OC
InChIInChI=1S/C32H29NO6S/c1-37-30(34)27(31(35)38-2)19-21-10-13-25(14-11-21)39-17-16-33-28-15-12-22(20-29(28)40-32(33)36)18-24-8-5-7-23-6-3-4-9-26(23)24/h3-15,20,27H,16-19H2,1-2H3
InChIKeyFELPFTZBWZTNFK-UHFFFAOYSA-N
XLogP5.39
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate (CID 22351087) is dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate is COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(Cc4cccc5ccccc45)ccc32)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
The InChIKey is FELPFTZBWZTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO6S/c1-37-30(34)27(31(35)38-2)19-21-10-13-25(14-11-21)39-17-16-33-28-15-12-22(20-29(28)40-32(33)36)18-24-8-5-7-23-6-3-4-9-26(23)24/h3-15,20,27H,16-19H2,1-2H3.
What are the key properties of dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate?
dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate has a molecular weight of 555.65 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[2-[6-(naphthalen-1-ylmethyl)-2-oxo-1,3-benzothiazol-3-yl]ethoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 22351087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).