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

C22H20IN3O3S2 — CID 57462303

IUPAC(2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C22H20IN3O3S2/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-/m0/s1
InChIKeyDPNGHXILFFWKIP-IAXKEJLGSA-N
MW565.46 g/mol
LogP3.66
Rot. Bonds6

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

(2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide (PubChem CID 57462303) has the molecular formula C22H20IN3O3S2 and a molecular weight of 565.46 g/mol. Its IUPAC name is (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
PubChem CID57462303
Molecular FormulaC22H20IN3O3S2
Molecular Weight565.46 g/mol
Exact Mass565.00
IUPAC Name(2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C22H20IN3O3S2/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-/m0/s1
InChIKeyDPNGHXILFFWKIP-IAXKEJLGSA-N
XLogP3.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The IUPAC name of (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide (CID 57462303) is (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide is O=C(NC(c1ccccc1)c1ccccn1)[C@@H]1SCCN1S(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
The InChIKey is DPNGHXILFFWKIP-IAXKEJLGSA-N. The full InChI is InChI=1S/C22H20IN3O3S2/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-/m0/s1.
What are the key properties of (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide?
(2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide has a molecular weight of 565.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-iodophenyl)sulfonyl-N-[phenyl(pyridin-2-yl)methyl]-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 57462303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).