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

C29H17N3O4S2 — CID 3741046

IUPACN-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C29H17N3O4S2/c33-26(30-16-9-11-19-18-5-3-4-8-23(18)36-24(19)13-16)15-37-29-31-22-12-10-17(14-25(22)38-29)32-27(34)20-6-1-2-7-21(20)28(32)35/h1-14H,15H2,(H,30,33)
InChIKeyBADUPGAAEOGWIN-UHFFFAOYSA-N
MW535.61 g/mol
LogP6.73
Rot. Bonds5

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

N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 3741046) has the molecular formula C29H17N3O4S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID3741046
Molecular FormulaC29H17N3O4S2
Molecular Weight535.61 g/mol
Exact Mass535.07
IUPAC NameN-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12
InChIInChI=1S/C29H17N3O4S2/c33-26(30-16-9-11-19-18-5-3-4-8-23(18)36-24(19)13-16)15-37-29-31-22-12-10-17(14-25(22)38-29)32-27(34)20-6-1-2-7-21(20)28(32)35/h1-14H,15H2,(H,30,33)
InChIKeyBADUPGAAEOGWIN-UHFFFAOYSA-N
XLogP6.73
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 124530517
N-(3-chloro-4-methylphenyl)-2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 124530120
N-(1,2-dihydroacenaphthylen-5-yl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3999142
2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126344062
N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 126338627
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
2-[[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 23967279
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
CID 1040778
N-dibenzofuran-3-yl-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55685179
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2261616

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 3741046) is N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12.
What is the InChIKey of N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BADUPGAAEOGWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3O4S2/c33-26(30-16-9-11-19-18-5-3-4-8-23(18)36-24(19)13-16)15-37-29-31-22-12-10-17(14-25(22)38-29)32-27(34)20-6-1-2-7-21(20)28(32)35/h1-14H,15H2,(H,30,33).
What are the key properties of N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 535.61 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3741046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).