2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C19H19BrN4O4S2 — CID 90449313

IUPAC2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCC(=O)O)s1)c1ccc(Br)cc12
InChIInChI=1S/C19H19BrN4O4S2/c1-11(25)23-5-4-19(9-23)10-24(14-3-2-12(20)6-13(14)19)18(28)22-17-21-7-16(30-17)29-8-15(26)27/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,27)(H,21,22,28)
InChIKeyWANSKOJXJRKIGW-UHFFFAOYSA-N
MW511.42 g/mol
LogP3.62
Rot. Bonds4

About 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 90449313) has the molecular formula C19H19BrN4O4S2 and a molecular weight of 511.42 g/mol. Its IUPAC name is 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID90449313
Molecular FormulaC19H19BrN4O4S2
Molecular Weight511.42 g/mol
Exact Mass510.00
IUPAC Name2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCC(=O)O)s1)c1ccc(Br)cc12
InChIInChI=1S/C19H19BrN4O4S2/c1-11(25)23-5-4-19(9-23)10-24(14-3-2-12(20)6-13(14)19)18(28)22-17-21-7-16(30-17)29-8-15(26)27/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,27)(H,21,22,28)
InChIKeyWANSKOJXJRKIGW-UHFFFAOYSA-N
XLogP3.62
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449346
1'-acetyl-5-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449428
1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449451
5-bromo-N-(5-chloro-1,3-thiazol-2-yl)-1'-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449640
methyl 5-bromo-1-[(5-fluoro-1,3-thiazol-2-yl)carbamoyl]spiro[2H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 90449713
(R)-methyl 5-bromo-1-((5-fluorothiazol-2-yl)carbamoyl)spiro[indoline-3,3'-pyrrolidine]-1'-carboxylate
CID 90449714
(3R)-1'-acetyl-5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 90449961
(S)-methyl 5-bromo-1-((5-fluorothiazol-2-yl)carbamoyl)spiro[indoline-3,3'-pyrrolidine]-1'-carboxylate
CID 90450040
1-[(3S)-5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 151705277
1-[(3R)-5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 151705278
1-[5-bromo-1-(5-fluoro-1,3-thiazol-2-yl)spiro[2H-indole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 151705279
5-bromo-N-(5-fluoro-1,3-thiazol-2-yl)-1'-methylspiro[2H-indole-3,3'-pyrrolidine]-1-carboxamide
CID 172747016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 90449313) is 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC(=O)N1CCC2(C1)CN(C(=O)Nc1ncc(SCC(=O)O)s1)c1ccc(Br)cc12.
What is the InChIKey of 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is WANSKOJXJRKIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S2/c1-11(25)23-5-4-19(9-23)10-24(14-3-2-12(20)6-13(14)19)18(28)22-17-21-7-16(30-17)29-8-15(26)27/h2-3,6-7H,4-5,8-10H2,1H3,(H,26,27)(H,21,22,28).
What are the key properties of 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 511.42 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1'-acetyl-5-bromospiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 90449313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).