methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

C20H21ClN4O4S2 — CID 158562226

IUPACmethyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCC(N)=O)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H21ClN4O4S2/c1-29-19(28)24-5-4-20(10-24)11-25(14-3-2-12(21)6-13(14)20)17(27)7-16-23-8-18(31-16)30-9-15(22)26/h2-3,6,8H,4-5,7,9-11H2,1H3,(H2,22,26)
InChIKeyHRAILOXVEOSXIB-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.67
Rot. Bonds5

About methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate

methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 158562226) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID158562226
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Namemethyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCC(N)=O)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H21ClN4O4S2/c1-29-19(28)24-5-4-20(10-24)11-25(14-3-2-12(21)6-13(14)20)17(27)7-16-23-8-18(31-16)30-9-15(22)26/h2-3,6,8H,4-5,7,9-11H2,1H3,(H2,22,26)
InChIKeyHRAILOXVEOSXIB-UHFFFAOYSA-N
XLogP2.67
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147112340
methyl 5-chloro-1-[2-[5-(1-hydroxypropan-2-ylsulfanyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 159958188
methyl 5-chloro-1-[2-(5-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
methyl 5-chloro-1-[2-[5-[3-(methanesulfonamido)propylsulfanyl]-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 146752263
methyl 5-chloro-1-[2-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 149460282
4-[[2-[2-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]-N-methylbutanamide
CID 159267328
1-(1'-acetyl-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1-yl)-2-(5-chloro-1,3-thiazol-2-yl)ethanone
CID 149388037
methyl (3S)-5,6-dichloro-1-[2-(5-fluoro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 147262526
methyl 1-[[5-[3-(azetidin-1-yl)-3-oxopropyl]sulfanyl-1,3-thiazol-2-yl]carbamoyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449628
ethyl 2-[[2-[2-[(3S)-1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-yl]-2-oxoethyl]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 161003223
methyl 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 158247466
1-[5-chloro-1-[2-(5-chloro-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]heptane-1,5-dione
CID 158438243

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 158562226) is methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCC(N)=O)s1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is HRAILOXVEOSXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-29-19(28)24-5-4-20(10-24)11-25(14-3-2-12(21)6-13(14)20)17(27)7-16-23-8-18(31-16)30-9-15(22)26/h2-3,6,8H,4-5,7,9-11H2,1H3,(H2,22,26).
What are the key properties of methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 481.00 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[5-(2-amino-2-oxoethyl)sulfanyl-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 158562226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).