(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide

C22H20BrN3O3S2 — CID 68623235

IUPAC(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O3S2/c23-17-9-11-18(12-10-17)31(28,29)26-14-15-30-22(26)21(27)25-20(16-6-2-1-3-7-16)19-8-4-5-13-24-19/h1-13,20,22H,14-15H2,(H,25,27)/t20-,22+/m1/s1
InChIKeyYNYCLHMBOBPIBO-IRLDBZIGSA-N
MW518.46 g/mol
LogP3.81
Rot. Bonds6

About (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide

(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 68623235) has the molecular formula C22H20BrN3O3S2 and a molecular weight of 518.46 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
PubChem CID68623235
Molecular FormulaC22H20BrN3O3S2
Molecular Weight518.46 g/mol
Exact Mass517.01
IUPAC Name(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
SMILESO=C(N[C@H](c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrN3O3S2/c23-17-9-11-18(12-10-17)31(28,29)26-14-15-30-22(26)21(27)25-20(16-6-2-1-3-7-16)19-8-4-5-13-24-19/h1-13,20,22H,14-15H2,(H,25,27)/t20-,22+/m1/s1
InChIKeyYNYCLHMBOBPIBO-IRLDBZIGSA-N
XLogP3.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide (CID 68623235) is (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide is O=C(N[C@H](c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is YNYCLHMBOBPIBO-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H20BrN3O3S2/c23-17-9-11-18(12-10-17)31(28,29)26-14-15-30-22(26)21(27)25-20(16-6-2-1-3-7-16)19-8-4-5-13-24-19/h1-13,20,22H,14-15H2,(H,25,27)/t20-,22+/m1/s1.
What are the key properties of (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
(2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)sulfonyl-N-[(R)-phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 68623235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).