N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide

C21H19N5O3S — CID 42979534

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide
SMILESO=C(CN1C(=O)NC2(CCCCc3ccccc32)C1=O)Nc1cccc2nsnc12
InChIInChI=1S/C21H19N5O3S/c27-17(22-15-9-5-10-16-18(15)25-30-24-16)12-26-19(28)21(23-20(26)29)11-4-3-7-13-6-1-2-8-14(13)21/h1-2,5-6,8-10H,3-4,7,11-12H2,(H,22,27)(H,23,29)
InChIKeyFRJNBUYGGYHQAB-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.80
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide

N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide (PubChem CID 42979534) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide
PubChem CID42979534
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide
SMILESO=C(CN1C(=O)NC2(CCCCc3ccccc32)C1=O)Nc1cccc2nsnc12
InChIInChI=1S/C21H19N5O3S/c27-17(22-15-9-5-10-16-18(15)25-30-24-16)12-26-19(28)21(23-20(26)29)11-4-3-7-13-6-1-2-8-14(13)21/h1-2,5-6,8-10H,3-4,7,11-12H2,(H,22,27)(H,23,29)
InChIKeyFRJNBUYGGYHQAB-UHFFFAOYSA-N
XLogP2.80
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide (CID 42979534) is N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide is O=C(CN1C(=O)NC2(CCCCc3ccccc32)C1=O)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide?
The InChIKey is FRJNBUYGGYHQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c27-17(22-15-9-5-10-16-18(15)25-30-24-16)12-26-19(28)21(23-20(26)29)11-4-3-7-13-6-1-2-8-14(13)21/h1-2,5-6,8-10H,3-4,7,11-12H2,(H,22,27)(H,23,29).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide has a molecular weight of 421.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-(2',5'-dioxospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,4'-imidazolidine]-1'-yl)acetamide is sourced from PubChem (CID 42979534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).