(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one

C21H25BrN2O2S2 — CID 40855441

IUPAC(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H](CN2C(=O)[C@@H](C)S[C@H]2c2ccc(Br)s2)N2CCCC2)cc1
InChIInChI=1S/C21H25BrN2O2S2/c1-14-20(25)24(21(27-14)18-9-10-19(22)28-18)13-17(23-11-3-4-12-23)15-5-7-16(26-2)8-6-15/h5-10,14,17,21H,3-4,11-13H2,1-2H3/t14-,17+,21+/m1/s1
InChIKeyXEJIPRBVPNAAKE-FNXXIHLHSA-N
MW481.48 g/mol
LogP5.32
Rot. Bonds6

About (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one

(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 40855441) has the molecular formula C21H25BrN2O2S2 and a molecular weight of 481.48 g/mol. Its IUPAC name is (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one
PubChem CID40855441
Molecular FormulaC21H25BrN2O2S2
Molecular Weight481.48 g/mol
Exact Mass480.05
IUPAC Name(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H](CN2C(=O)[C@@H](C)S[C@H]2c2ccc(Br)s2)N2CCCC2)cc1
InChIInChI=1S/C21H25BrN2O2S2/c1-14-20(25)24(21(27-14)18-9-10-19(22)28-18)13-17(23-11-3-4-12-23)15-5-7-16(26-2)8-6-15/h5-10,14,17,21H,3-4,11-13H2,1-2H3/t14-,17+,21+/m1/s1
InChIKeyXEJIPRBVPNAAKE-FNXXIHLHSA-N
XLogP5.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.48
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one (CID 40855441) is (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one is COc1ccc([C@H](CN2C(=O)[C@@H](C)S[C@H]2c2ccc(Br)s2)N2CCCC2)cc1.
What is the InChIKey of (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is XEJIPRBVPNAAKE-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H25BrN2O2S2/c1-14-20(25)24(21(27-14)18-9-10-19(22)28-18)13-17(23-11-3-4-12-23)15-5-7-16(26-2)8-6-15/h5-10,14,17,21H,3-4,11-13H2,1-2H3/t14-,17+,21+/m1/s1.
What are the key properties of (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one?
(2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 481.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(5-bromothiophen-2-yl)-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 40855441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).