ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate

C21H25BrN2O4S — CID 71746594

IUPACethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)C1CCCCC1
InChIInChI=1S/C21H25BrN2O4S/c1-3-28-19(26)17-12-29-21(24(17)18(25)13-7-5-4-6-8-13)15-11-14(22)9-10-16(15)23(2)20(21)27/h9-11,13,17H,3-8,12H2,1-2H3/t17-,21-/m0/s1
InChIKeyWFYPZXQUWSTUMQ-UWJYYQICSA-N
MW481.41 g/mol
LogP3.67
Rot. Bonds3

About ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate

ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate (PubChem CID 71746594) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
PubChem CID71746594
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Nameethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)C1CCCCC1
InChIInChI=1S/C21H25BrN2O4S/c1-3-28-19(26)17-12-29-21(24(17)18(25)13-7-5-4-6-8-13)15-11-14(22)9-10-16(15)23(2)20(21)27/h9-11,13,17H,3-8,12H2,1-2H3/t17-,21-/m0/s1
InChIKeyWFYPZXQUWSTUMQ-UWJYYQICSA-N
XLogP3.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The IUPAC name of ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate (CID 71746594) is ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The canonical SMILES for ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate is CCOC(=O)[C@@H]1CS[C@@]2(C(=O)N(C)c3ccc(Br)cc32)N1C(=O)C1CCCCC1.
What is the InChIKey of ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
The InChIKey is WFYPZXQUWSTUMQ-UWJYYQICSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-3-28-19(26)17-12-29-21(24(17)18(25)13-7-5-4-6-8-13)15-11-14(22)9-10-16(15)23(2)20(21)27/h9-11,13,17H,3-8,12H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate?
ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate has a molecular weight of 481.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-5'-bromo-3-(cyclohexanecarbonyl)-1'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-4-carboxylate is sourced from PubChem (CID 71746594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).