3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid

C18H12N2O4S2 — CID 1364156

IUPAC3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C18H12N2O4S2/c21-15(22)7-8-25-18-19-13-6-5-10(9-14(13)26-18)20-16(23)11-3-1-2-4-12(11)17(20)24/h1-6,9H,7-8H2,(H,21,22)
InChIKeyZBOPIODORYUGDW-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.66
Rot. Bonds5

About 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid

3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 1364156) has the molecular formula C18H12N2O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
PubChem CID1364156
Molecular FormulaC18H12N2O4S2
Molecular Weight384.44 g/mol
Exact Mass384.02
IUPAC Name3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C18H12N2O4S2/c21-15(22)7-8-25-18-19-13-6-5-10(9-14(13)26-18)20-16(23)11-3-1-2-4-12(11)17(20)24/h1-6,9H,7-8H2,(H,21,22)
InChIKeyZBOPIODORYUGDW-UHFFFAOYSA-N
XLogP3.66
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 4235792
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 1121364
2-[2-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzo[de]isoquinoline-1,3-dione
CID 124530119
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3741046
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3999142
2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23967279
N-cyclohexyl-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 23767207
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 82192417

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid (CID 1364156) is 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is ZBOPIODORYUGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S2/c21-15(22)7-8-25-18-19-13-6-5-10(9-14(13)26-18)20-16(23)11-3-1-2-4-12(11)17(20)24/h1-6,9H,7-8H2,(H,21,22).
What are the key properties of 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid?
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 384.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 1364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).