N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H24N2O4S — CID 124665375

IUPACN-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)c1
InChIInChI=1S/C27H24N2O4S/c1-18-5-3-7-21(13-18)16-29-26(31)24(34-27(29)32)15-20-9-11-23(12-10-20)33-17-25(30)28-22-8-4-6-19(2)14-22/h3-15H,16-17H2,1-2H3,(H,28,30)/b24-15+
InChIKeySUTMIHSMDPABOL-BUVRLJJBSA-N
MW472.57 g/mol
LogP5.56
Rot. Bonds7

About N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 124665375) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID124665375
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC NameN-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1cccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)c1
InChIInChI=1S/C27H24N2O4S/c1-18-5-3-7-21(13-18)16-29-26(31)24(34-27(29)32)15-20-9-11-23(12-10-20)33-17-25(30)28-22-8-4-6-19(2)14-22/h3-15H,16-17H2,1-2H3,(H,28,30)/b24-15+
InChIKeySUTMIHSMDPABOL-BUVRLJJBSA-N
XLogP5.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124664822
2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126158364
2-[4-[(E)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 124664192
N-(3-methylphenyl)-2-[4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124666572
N-(4-fluorophenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126170706
N-(2,4-dimethylphenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126188114
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2274309
N-(2,3-dimethylphenyl)-2-[(5E)-5-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281504
2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126181010
2-[4-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126364127
N-(3,4-dimethylphenyl)-2-[2-ethoxy-4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 124665358
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 124665375) is N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1cccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2=O)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is SUTMIHSMDPABOL-BUVRLJJBSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-18-5-3-7-21(13-18)16-29-26(31)24(34-27(29)32)15-20-9-11-23(12-10-20)33-17-25(30)28-22-8-4-6-19(2)14-22/h3-15H,16-17H2,1-2H3,(H,28,30)/b24-15+.
What are the key properties of N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 472.57 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[4-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124665375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).