2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide

C19H15N3O3S2 — CID 980050

IUPAC2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C19H15N3O3S2/c1-21(2)16(23)10-26-19-20-14-8-7-11(9-15(14)27-19)22-17(24)12-5-3-4-6-13(12)18(22)25/h3-9H,10H2,1-2H3
InChIKeyAOHKNDNWPWYCNA-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.28
Rot. Bonds4

About 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide

2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide (PubChem CID 980050) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
PubChem CID980050
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1
InChIInChI=1S/C19H15N3O3S2/c1-21(2)16(23)10-26-19-20-14-8-7-11(9-15(14)27-19)22-17(24)12-5-3-4-6-13(12)18(22)25/h3-9H,10H2,1-2H3
InChIKeyAOHKNDNWPWYCNA-UHFFFAOYSA-N
XLogP3.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide (CID 980050) is 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide is CN(C)C(=O)CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1.
What is the InChIKey of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
The InChIKey is AOHKNDNWPWYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-21(2)16(23)10-26-19-20-14-8-7-11(9-15(14)27-19)22-17(24)12-5-3-4-6-13(12)18(22)25/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide?
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide has a molecular weight of 397.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide is sourced from PubChem (CID 980050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).