2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C22H12N2O4S — CID 1339774

IUPAC2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O
InChIInChI=1S/C22H12N2O4S/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)
InChIKeyLKMSCTKTMKDNEW-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.46
Rot. Bonds3

About 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1339774) has the molecular formula C22H12N2O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1339774
Molecular FormulaC22H12N2O4S
Molecular Weight400.42 g/mol
Exact Mass400.05
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O
InChIInChI=1S/C22H12N2O4S/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28)
InChIKeyLKMSCTKTMKDNEW-UHFFFAOYSA-N
XLogP4.46
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 1339774) is 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nc4ccccc4s3)c1)C2=O.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is LKMSCTKTMKDNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4S/c25-20-15-9-8-13(22(27)28)11-16(15)21(26)24(20)14-5-3-4-12(10-14)19-23-17-6-1-2-7-18(17)29-19/h1-11H,(H,27,28).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 400.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1339774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).