2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide

C21H19N3O3S — CID 7154055

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCC(C)c1ccc2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C
InChIInChI=1S/C21H19N3O3S/c1-12(2)13-8-9-16-17(10-13)28-21(23(16)3)22-18(25)11-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10,12H,11H2,1-3H3/b22-21-
InChIKeyXDQFGLQQKSUYOT-DQRAZIAOSA-N
MW393.47 g/mol
LogP3.09
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 7154055) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID7154055
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCC(C)c1ccc2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C
InChIInChI=1S/C21H19N3O3S/c1-12(2)13-8-9-16-17(10-13)28-21(23(16)3)22-18(25)11-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10,12H,11H2,1-3H3/b22-21-
InChIKeyXDQFGLQQKSUYOT-DQRAZIAOSA-N
XLogP3.09
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide (CID 7154055) is 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide is CC(C)c1ccc2c(c1)s/c(=N\C(=O)CN1C(=O)c3ccccc3C1=O)n2C.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is XDQFGLQQKSUYOT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-12(2)13-8-9-16-17(10-13)28-21(23(16)3)22-18(25)11-24-19(26)14-6-4-5-7-15(14)20(24)27/h4-10,12H,11H2,1-3H3/b22-21-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 7154055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).