(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid

C23H20N2O7S2 — CID 56930483

IUPAC(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)c1)C(=O)O
InChIInChI=1S/C23H20N2O7S2/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-32-16-6-2-3-13(10-16)11-18-21(29)25-23(33)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,33)/b18-11-/t17-/m1/s1
InChIKeyAIIXTWRILAKSOB-LVSMMTLPSA-N
MW500.55 g/mol
LogP2.80
Rot. Bonds10

About (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid

(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 56930483) has the molecular formula C23H20N2O7S2 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid
PubChem CID56930483
Molecular FormulaC23H20N2O7S2
Molecular Weight500.55 g/mol
Exact Mass500.07
IUPAC Name(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)c1)C(=O)O
InChIInChI=1S/C23H20N2O7S2/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-32-16-6-2-3-13(10-16)11-18-21(29)25-23(33)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,33)/b18-11-/t17-/m1/s1
InChIKeyAIIXTWRILAKSOB-LVSMMTLPSA-N
XLogP2.80
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid (CID 56930483) is (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)c1cccc(COc2cccc(/C=C3\SC(=S)NC3=O)c2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is AIIXTWRILAKSOB-LVSMMTLPSA-N. The full InChI is InChI=1S/C23H20N2O7S2/c26-19(27)8-7-17(22(30)31)24-20(28)15-5-1-4-14(9-15)12-32-16-6-2-3-13(10-16)11-18-21(29)25-23(33)34-18/h1-6,9-11,17H,7-8,12H2,(H,24,28)(H,26,27)(H,30,31)(H,25,29,33)/b18-11-/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid?
(2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 500.55 g/mol, XLogP of 2.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[3-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 56930483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).