N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

About N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126281632) has the molecular formula C32H33N3O6S and a molecular weight of 587.70 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound Name	N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID	126281632
Molecular Formula	C32H33N3O6S
Molecular Weight	587.70 g/mol
Exact Mass	587.21
IUPAC Name	N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILES	COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C
InChI	InChI=1S/C32H33N3O6S/c1-19(2)24-8-6-7-9-25(24)34-30(37)18-41-26-13-11-22(15-27(26)40-5)16-28-31(38)35(32(39)42-28)17-29(36)33-23-12-10-20(3)21(4)14-23/h6-16,19H,17-18H2,1-5H3,(H,33,36)(H,34,37)/b28-16-
InChIKey	VCLLEVWOWDAPHW-NTFVMDSBSA-N
XLogP	6.13
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126281632) is N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C.

What is the InChIKey of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is VCLLEVWOWDAPHW-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H33N3O6S/c1-19(2)24-8-6-7-9-25(24)34-30(37)18-41-26-13-11-22(15-27(26)40-5)16-28-31(38)35(32(39)42-28)17-29(36)33-23-12-10-20(3)21(4)14-23/h6-16,19H,17-18H2,1-5H3,(H,33,36)(H,34,37)/b28-16-.

What are the key properties of N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 587.70 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5Z)-5-[[3-methoxy-4-[2-oxo-2-(2-propan-2-ylanilino)ethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126281632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).