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

C20H23ClN4O3S2 — CID 147112340

IUPACmethyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCCN)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H23ClN4O3S2/c1-28-19(27)24-6-4-20(11-24)12-25(15-3-2-13(21)8-14(15)20)17(26)9-16-23-10-18(30-16)29-7-5-22/h2-3,8,10H,4-7,9,11-12,22H2,1H3
InChIKeyBMTDHUUCGOASOW-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.15
Rot. Bonds5

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

methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 147112340) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID147112340
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Namemethyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCCN)s1)c1ccc(Cl)cc12
InChIInChI=1S/C20H23ClN4O3S2/c1-28-19(27)24-6-4-20(11-24)12-25(15-3-2-13(21)8-14(15)20)17(26)9-16-23-10-18(30-16)29-7-5-22/h2-3,8,10H,4-7,9,11-12,22H2,1H3
InChIKeyBMTDHUUCGOASOW-UHFFFAOYSA-N
XLogP3.15
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-methyl-1,3-thiazol-2-yl)acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 152930583
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
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
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
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
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 5-chloro-1-[2-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]acetyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 158247466
methyl 5-chloro-1-[[5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiazol-2-yl]carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449586
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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate (CID 147112340) is methyl 1-[2-[5-(2-aminoethylsulfanyl)-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-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is COC(=O)N1CCC2(C1)CN(C(=O)Cc1ncc(SCCN)s1)c1ccc(Cl)cc12.
What is the InChIKey of methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is BMTDHUUCGOASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c1-28-19(27)24-6-4-20(11-24)12-25(15-3-2-13(21)8-14(15)20)17(26)9-16-23-10-18(30-16)29-7-5-22/h2-3,8,10H,4-7,9,11-12,22H2,1H3.
What are the key properties of methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate?
methyl 1-[2-[5-(2-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 467.02 g/mol, XLogP of 3.15, 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-aminoethylsulfanyl)-1,3-thiazol-2-yl]acetyl]-5-chlorospiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 147112340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).