2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

C23H20N4O5S2 — CID 126343342

IUPAC2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N4O5S2/c28-20(24-13-5-7-14(8-6-13)27(31)32)12-33-23-25-18-10-9-15(11-19(18)34-23)26-21(29)16-3-1-2-4-17(16)22(26)30/h5-11,16-17H,1-4,12H2,(H,24,28)/t16-,17+
InChIKeyRLCOGYIBNQTJEC-CALCHBBNSA-N
MW496.57 g/mol
LogP4.61
Rot. Bonds6

About 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide

2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 126343342) has the molecular formula C23H20N4O5S2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID126343342
Molecular FormulaC23H20N4O5S2
Molecular Weight496.57 g/mol
Exact Mass496.09
IUPAC Name2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H20N4O5S2/c28-20(24-13-5-7-14(8-6-13)27(31)32)12-33-23-25-18-10-9-15(11-19(18)34-23)26-21(29)16-3-1-2-4-17(16)22(26)30/h5-11,16-17H,1-4,12H2,(H,24,28)/t16-,17+
InChIKeyRLCOGYIBNQTJEC-CALCHBBNSA-N
XLogP4.61
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17389111
2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126344062
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 124553144
2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126343579
N-cyclopropyl-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 3434453
2-[[6-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 126344051
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7034652
4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 126338627
N-(2,6-dimethylphenyl)-2-[[6-(5-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 2261616
(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 126339522

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 126343342) is 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is RLCOGYIBNQTJEC-CALCHBBNSA-N. The full InChI is InChI=1S/C23H20N4O5S2/c28-20(24-13-5-7-14(8-6-13)27(31)32)12-33-23-25-18-10-9-15(11-19(18)34-23)26-21(29)16-3-1-2-4-17(16)22(26)30/h5-11,16-17H,1-4,12H2,(H,24,28)/t16-,17+.
What are the key properties of 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 496.57 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 126343342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).