N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C19H16N4O5S — CID 135497582

IUPACN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H16N4O5S/c24-16(11-23-18(25)12-5-1-2-6-13(12)19(23)26)20-9-10-21-17-14-7-3-4-8-15(14)29(27,28)22-17/h1-8H,9-11H2,(H,20,24)(H,21,22)
InChIKeyBMHYAMSYBFNXPO-UHFFFAOYSA-N
MW412.43 g/mol
LogP0.14
Rot. Bonds5

About N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 135497582) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID135497582
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2C1=O)NCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H16N4O5S/c24-16(11-23-18(25)12-5-1-2-6-13(12)19(23)26)20-9-10-21-17-14-7-3-4-8-15(14)29(27,28)22-17/h1-8H,9-11H2,(H,20,24)(H,21,22)
InChIKeyBMHYAMSYBFNXPO-UHFFFAOYSA-N
XLogP0.14
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 135497582) is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2C1=O)NCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is BMHYAMSYBFNXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-16(11-23-18(25)12-5-1-2-6-13(12)19(23)26)20-9-10-21-17-14-7-3-4-8-15(14)29(27,28)22-17/h1-8H,9-11H2,(H,20,24)(H,21,22).
What are the key properties of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 412.43 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 135497582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).