2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide

C21H20ClN3O4S — CID 2457532

IUPAC2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C21H20ClN3O4S/c1-21(2,29-16-7-5-15(22)6-8-16)19(27)24-10-11-25-18(26)17(30-20(25)28)12-14-4-3-9-23-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,24,27)/b17-12+
InChIKeyCGMPHEWFDHORKJ-SFQUDFHCSA-N
MW445.93 g/mol
LogP3.75
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide

2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 2457532) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
PubChem CID2457532
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIInChI=1S/C21H20ClN3O4S/c1-21(2,29-16-7-5-15(22)6-8-16)19(27)24-10-11-25-18(26)17(30-20(25)28)12-14-4-3-9-23-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,24,27)/b17-12+
InChIKeyCGMPHEWFDHORKJ-SFQUDFHCSA-N
XLogP3.75
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6290014
ethyl 2-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethylamino]-2-oxoacetate
CID 2402700
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418
N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 16546874
4-(4-chloro-2-methylphenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]butanamide
CID 6533320
N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]cyclobutanecarboxamide
CID 4779578
3-(4-chlorophenyl)-N-[2-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
CID 3951573
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-5-methylpyrazine-2-carboxamide
CID 2385938
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-3-phenylpropanamide
CID 2452713
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
5-chloro-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17471498

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide (CID 2457532) is 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
The InChIKey is CGMPHEWFDHORKJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-21(2,29-16-7-5-15(22)6-8-16)19(27)24-10-11-25-18(26)17(30-20(25)28)12-14-4-3-9-23-13-14/h3-9,12-13H,10-11H2,1-2H3,(H,24,27)/b17-12+.
What are the key properties of 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide?
2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 445.93 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 2457532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).