N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide

C24H20N4O4S2 — CID 40794670

IUPACN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
SMILESO=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C24H20N4O4S2/c29-20(13-28-22(30)24(27-23(28)31)10-3-6-18-15(24)9-11-33-18)25-12-14-7-8-17(32-14)21-26-16-4-1-2-5-19(16)34-21/h1-2,4-5,7-9,11H,3,6,10,12-13H2,(H,25,29)(H,27,31)/t24-/m0/s1
InChIKeyAXPNRUJLNRNFQM-DEOSSOPVSA-N
MW492.58 g/mol
LogP4.02
Rot. Bonds5

About N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide

N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (PubChem CID 40794670) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.

Molecular Properties

Compound NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
PubChem CID40794670
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
SMILESO=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C24H20N4O4S2/c29-20(13-28-22(30)24(27-23(28)31)10-3-6-18-15(24)9-11-33-18)25-12-14-7-8-17(32-14)21-26-16-4-1-2-5-19(16)34-21/h1-2,4-5,7-9,11H,3,6,10,12-13H2,(H,25,29)(H,27,31)/t24-/m0/s1
InChIKeyAXPNRUJLNRNFQM-DEOSSOPVSA-N
XLogP4.02
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?
The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide (CID 40794670) is N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide.
What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?
The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?
The InChIKey is AXPNRUJLNRNFQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c29-20(13-28-22(30)24(27-23(28)31)10-3-6-18-15(24)9-11-33-18)25-12-14-7-8-17(32-14)21-26-16-4-1-2-5-19(16)34-21/h1-2,4-5,7-9,11H,3,6,10,12-13H2,(H,25,29)(H,27,31)/t24-/m0/s1.
What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide?
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide has a molecular weight of 492.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide is sourced from PubChem (CID 40794670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).