N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C26H21N3O3S2 — CID 4188571

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H21N3O3S2/c1-14-10-11-17-20(12-14)34-24(22(17)23-27-18-8-4-5-9-19(18)33-23)28-21(30)13-29-25(31)15-6-2-3-7-16(15)26(29)32/h2-9,14H,10-13H2,1H3,(H,28,30)
InChIKeyVGGNKJFKCRNOEP-UHFFFAOYSA-N
MW487.61 g/mol
LogP5.38
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 4188571) has the molecular formula C26H21N3O3S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID4188571
Molecular FormulaC26H21N3O3S2
Molecular Weight487.61 g/mol
Exact Mass487.10
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C26H21N3O3S2/c1-14-10-11-17-20(12-14)34-24(22(17)23-27-18-8-4-5-9-19(18)33-23)28-21(30)13-29-25(31)15-6-2-3-7-16(15)26(29)32/h2-9,14H,10-13H2,1H3,(H,28,30)
InChIKeyVGGNKJFKCRNOEP-UHFFFAOYSA-N
XLogP5.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
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 N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 4188571) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is VGGNKJFKCRNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S2/c1-14-10-11-17-20(12-14)34-24(22(17)23-27-18-8-4-5-9-19(18)33-23)28-21(30)13-29-25(31)15-6-2-3-7-16(15)26(29)32/h2-9,14H,10-13H2,1H3,(H,28,30).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 487.61 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 4188571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).