2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione

C16H10N2O2S2 — CID 699035

IUPAC2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3
InChIKeyFABDFVRJVRKWHK-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.82
Rot. Bonds2

About 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione

2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione (PubChem CID 699035) has the molecular formula C16H10N2O2S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
PubChem CID699035
Molecular FormulaC16H10N2O2S2
Molecular Weight326.40 g/mol
Exact Mass326.02
IUPAC Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3
InChIKeyFABDFVRJVRKWHK-UHFFFAOYSA-N
XLogP3.82
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
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
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 1121364
2-[2-[5-[[1,3-bis(3,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 126001240
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3741046
2-(2-amino-1,3-benzothiazol-5-yl)isoindole-1,3-dione
CID 168518820
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3999142
2-[2-[5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035886
2-[2-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 137035902
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-4-nitroisoindole-1,3-dione
CID 21208663

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione (CID 699035) is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione is CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
The InChIKey is FABDFVRJVRKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h2-8H,1H3.
What are the key properties of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione?
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione has a molecular weight of 326.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 699035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).