(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

C19H15ClN4O3S — CID 41143646

IUPAC(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H15ClN4O3S/c20-13-5-2-1-4-11(13)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-3-6-14-12(19)7-9-28-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,22,26)/t19-/m0/s1
InChIKeyQTXZKUKSRMQVSC-IBGZPJMESA-N
MW414.87 g/mol
LogP3.74
Rot. Bonds3

About (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione

(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 41143646) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
PubChem CID41143646
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
SMILESO=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C19H15ClN4O3S/c20-13-5-2-1-4-11(13)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-3-6-14-12(19)7-9-28-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,22,26)/t19-/m0/s1
InChIKeyQTXZKUKSRMQVSC-IBGZPJMESA-N
XLogP3.74
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(4R)-3'-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40953388
(4R)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438619
(4S)-3'-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 25438623
3-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 24521967
(4R)-3'-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 8023134
(4R)-3'-[(3-oxobenzo[f]chromen-1-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41136752
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
CID 112805351
3'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 18147205
3'-[(2-propan-2-yloxyphenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 71939550
3'-(3-phenylprop-2-enyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 73391006
(4R)-3'-[(3-fluorophenyl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771561
(4S)-3'-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 40819845

Frequently Asked Questions

What is the IUPAC name of (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione (CID 41143646) is (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is O=C1N[C@]2(CCCc3sccc32)C(=O)N1Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
The InChIKey is QTXZKUKSRMQVSC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-13-5-2-1-4-11(13)16-21-15(27-23-16)10-24-17(25)19(22-18(24)26)8-3-6-14-12(19)7-9-28-14/h1-2,4-5,7,9H,3,6,8,10H2,(H,22,26)/t19-/m0/s1.
What are the key properties of (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione?
(4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 414.87 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3'-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 41143646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).