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

C23H21N3O7S — CID 46870009

IUPAC(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O
InChIInChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1
InChIKeyYITBSJALJWUAQA-LVSMMTLPSA-N
MW483.50 g/mol
LogP2.67
Rot. Bonds10

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

(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 46870009) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid
PubChem CID46870009
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O
InChIInChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1
InChIKeyYITBSJALJWUAQA-LVSMMTLPSA-N
XLogP2.67
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid (CID 46870009) is (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid is O=C(O)CC[C@@H](NC(=O)c1cccc(CNc2ccc(/C=C3\SC(=O)NC3=O)cc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid?
The InChIKey is YITBSJALJWUAQA-LVSMMTLPSA-N. The full InChI is InChI=1S/C23H21N3O7S/c27-19(28)9-8-17(22(31)32)25-20(29)15-3-1-2-14(10-15)12-24-16-6-4-13(5-7-16)11-18-21(30)26-23(33)34-18/h1-7,10-11,17,24H,8-9,12H2,(H,25,29)(H,27,28)(H,31,32)(H,26,30,33)/b18-11-/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid?
(2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 483.50 g/mol, XLogP of 2.67, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]anilino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 46870009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).