(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide

C22H19ClN2O6S — CID 2675673

IUPAC(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H19ClN2O6S/c1-13(31-16-5-3-15(23)4-6-16)20(26)24-8-9-25-21(27)19(32-22(25)28)11-14-2-7-17-18(10-14)30-12-29-17/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,26)/b19-11-/t13-/m1/s1
InChIKeyCODCCCHHBXHPLY-LPXFMOJISA-N
MW474.92 g/mol
LogP3.69
Rot. Bonds7

About (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide

(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide (PubChem CID 2675673) has the molecular formula C22H19ClN2O6S and a molecular weight of 474.92 g/mol. Its IUPAC name is (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
PubChem CID2675673
Molecular FormulaC22H19ClN2O6S
Molecular Weight474.92 g/mol
Exact Mass474.07
IUPAC Name(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C22H19ClN2O6S/c1-13(31-16-5-3-15(23)4-6-16)20(26)24-8-9-25-21(27)19(32-22(25)28)11-14-2-7-17-18(10-14)30-12-29-17/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,26)/b19-11-/t13-/m1/s1
InChIKeyCODCCCHHBXHPLY-LPXFMOJISA-N
XLogP3.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
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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Related Compounds

N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 42936595
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-cyanophenoxy)propanamide
CID 55598067
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6290014
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylpropanamide
CID 17478362
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]pentanamide
CID 8839891
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-phenoxypropanamide
CID 6214435
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 2675316
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-chloro-4,5-dimethoxybenzamide
CID 2675282
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-5-chloro-1H-indole-2-carboxamide
CID 38356860
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,4-difluorobenzamide
CID 26211044

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide (CID 2675673) is (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide is C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide?
The InChIKey is CODCCCHHBXHPLY-LPXFMOJISA-N. The full InChI is InChI=1S/C22H19ClN2O6S/c1-13(31-16-5-3-15(23)4-6-16)20(26)24-8-9-25-21(27)19(32-22(25)28)11-14-2-7-17-18(10-14)30-12-29-17/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,26)/b19-11-/t13-/m1/s1.
What are the key properties of (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide?
(2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide has a molecular weight of 474.92 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(4-chlorophenoxy)propanamide is sourced from PubChem (CID 2675673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).