2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide

C21H19N3O5S — CID 2150912

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H19N3O5S/c1-4-23-17-14(28-2)9-10-15(29-3)18(17)30-21(23)22-16(25)11-24-19(26)12-7-5-6-8-13(12)20(24)27/h5-10H,4,11H2,1-3H3/b22-21-
InChIKeyHHPHZZPZWRWVBO-DQRAZIAOSA-N
MW425.47 g/mol
LogP2.46
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 2150912) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID2150912
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C21H19N3O5S/c1-4-23-17-14(28-2)9-10-15(29-3)18(17)30-21(23)22-16(25)11-24-19(26)12-7-5-6-8-13(12)20(24)27/h5-10H,4,11H2,1-3H3/b22-21-
InChIKeyHHPHZZPZWRWVBO-DQRAZIAOSA-N
XLogP2.46
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide (CID 2150912) is 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide is CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(OC)ccc(OC)c21.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is HHPHZZPZWRWVBO-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-4-23-17-14(28-2)9-10-15(29-3)18(17)30-21(23)22-16(25)11-24-19(26)12-7-5-6-8-13(12)20(24)27/h5-10H,4,11H2,1-3H3/b22-21-.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 425.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 2150912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).