dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate

C34H25NO4S — CID 132561999

IUPACdibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cc2ccccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C34H25NO4S/c36-33(38-21-23-11-3-1-4-12-23)31(34(37)39-22-24-13-5-2-6-14-24)27-19-25-15-7-8-16-26(25)20-28(27)32-35-29-17-9-10-18-30(29)40-32/h1-20,31H,21-22H2
InChIKeyVVYXCDLJOZMFNQ-UHFFFAOYSA-N
MW543.64 g/mol
LogP7.69
Rot. Bonds8

About dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate

dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate (PubChem CID 132561999) has the molecular formula C34H25NO4S and a molecular weight of 543.64 g/mol. Its IUPAC name is dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate
PubChem CID132561999
Molecular FormulaC34H25NO4S
Molecular Weight543.64 g/mol
Exact Mass543.15
IUPAC Namedibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate
SMILESO=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cc2ccccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C34H25NO4S/c36-33(38-21-23-11-3-1-4-12-23)31(34(37)39-22-24-13-5-2-6-14-24)27-19-25-15-7-8-16-26(25)20-28(27)32-35-29-17-9-10-18-30(29)40-32/h1-20,31H,21-22H2
InChIKeyVVYXCDLJOZMFNQ-UHFFFAOYSA-N
XLogP7.69
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[2-(1,3-benzothiazol-2-yl)phenyl]propanoic acid
CID 117480933
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 55686685
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 55757331
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-phenylmethoxybenzamide
CID 17116628
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
CID 126198654
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
2-amino-5-[2-(1,3-benzothiazol-2-yl)anilino]-5-oxopentanoic acid
CID 131973516

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate?
The IUPAC name of dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate (CID 132561999) is dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate.
What is the SMILES notation for dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate?
The canonical SMILES for dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate is O=C(OCc1ccccc1)C(C(=O)OCc1ccccc1)c1cc2ccccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate?
The InChIKey is VVYXCDLJOZMFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25NO4S/c36-33(38-21-23-11-3-1-4-12-23)31(34(37)39-22-24-13-5-2-6-14-24)27-19-25-15-7-8-16-26(25)20-28(27)32-35-29-17-9-10-18-30(29)40-32/h1-20,31H,21-22H2.
What are the key properties of dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate?
dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate has a molecular weight of 543.64 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[3-(1,3-benzothiazol-2-yl)naphthalen-2-yl]propanedioate is sourced from PubChem (CID 132561999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).