diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate

C27H27NO5S — CID 23659929

IUPACdiethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(=O)OCC
InChIInChI=1S/C27H27NO5S/c1-3-31-26(29)22(27(30)32-4-2)8-7-15-33-21-14-13-18-16-20(12-11-19(18)17-21)25-28-23-9-5-6-10-24(23)34-25/h5-6,9-14,16-17,22H,3-4,7-8,15H2,1-2H3
InChIKeyADWOFCLYHJHVQS-UHFFFAOYSA-N
MW477.58 g/mol
LogP6.02
Rot. Bonds10

About diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate

diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate (PubChem CID 23659929) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
PubChem CID23659929
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Namediethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
SMILESCCOC(=O)C(CCCOc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(=O)OCC
InChIInChI=1S/C27H27NO5S/c1-3-31-26(29)22(27(30)32-4-2)8-7-15-33-21-14-13-18-16-20(12-11-19(18)17-21)25-28-23-9-5-6-10-24(23)34-25/h5-6,9-14,16-17,22H,3-4,7-8,15H2,1-2H3
InChIKeyADWOFCLYHJHVQS-UHFFFAOYSA-N
XLogP6.02
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
ethyl 2-[4-(1,3-benzothiazol-2-yl)-2-ethoxyphenoxy]acetate
CID 126198202
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
CID 2864442
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-naphthalen-2-yloxyacetamide
CID 3492633
diethyl 2-[3-(3,5-dimethylphenoxy)propyl]propanedioate
CID 2843530
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The IUPAC name of diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate (CID 23659929) is diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate.
What is the SMILES notation for diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The canonical SMILES for diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate is CCOC(=O)C(CCCOc1ccc2cc(-c3nc4ccccc4s3)ccc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate?
The InChIKey is ADWOFCLYHJHVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-3-31-26(29)22(27(30)32-4-2)8-7-15-33-21-14-13-18-16-20(12-11-19(18)17-21)25-28-23-9-5-6-10-24(23)34-25/h5-6,9-14,16-17,22H,3-4,7-8,15H2,1-2H3.
What are the key properties of diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate?
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate has a molecular weight of 477.58 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate is sourced from PubChem (CID 23659929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).