3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate

C20H16N2O3S4 — CID 88662878

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
SMILESO=C(CCSc1nc2ccccc2s1)OC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C20H16N2O3S4/c23-17(9-11-26-19-21-13-5-1-3-7-15(13)28-19)25-18(24)10-12-27-20-22-14-6-2-4-8-16(14)29-20/h1-8H,9-12H2
InChIKeyDQLRDVMSRWMWRL-UHFFFAOYSA-N
MW460.63 g/mol
LogP5.64
Rot. Bonds8

About 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate

3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate (PubChem CID 88662878) has the molecular formula C20H16N2O3S4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
PubChem CID88662878
Molecular FormulaC20H16N2O3S4
Molecular Weight460.63 g/mol
Exact Mass460.00
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
SMILESO=C(CCSc1nc2ccccc2s1)OC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C20H16N2O3S4/c23-17(9-11-26-19-21-13-5-1-3-7-15(13)28-19)25-18(24)10-12-27-20-22-14-6-2-4-8-16(14)29-20/h1-8H,9-12H2
InChIKeyDQLRDVMSRWMWRL-UHFFFAOYSA-N
XLogP5.64
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)propyl 2-chloroacetate
CID 156786686
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653
2-[2-(1,3-benzothiazol-2-ylsulfanyl)ethylsulfanyl]benzoate
CID 7040361
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate (CID 88662878) is 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate is O=C(CCSc1nc2ccccc2s1)OC(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
The InChIKey is DQLRDVMSRWMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S4/c23-17(9-11-26-19-21-13-5-1-3-7-15(13)28-19)25-18(24)10-12-27-20-22-14-6-2-4-8-16(14)29-20/h1-8H,9-12H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate?
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate has a molecular weight of 460.63 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 88662878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).