[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate

C32H37N3O8S — CID 57403587

IUPAC[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
SMILESCC(=O)NCCNC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H37N3O8S/c1-18-19(2)29-24(20(3)28(18)42-27(38)11-10-26(37)34-15-14-33-21(4)36)12-13-32(5,43-29)17-41-23-8-6-22(7-9-23)16-25-30(39)35-31(40)44-25/h6-9,16H,10-15,17H2,1-5H3,(H,33,36)(H,34,37)(H,35,39,40)/b25-16-
InChIKeySWOMZUIZQLHYAQ-XYGWBWBKSA-N
MW623.73 g/mol
LogP4.04
Rot. Bonds11

About [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate

[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate (PubChem CID 57403587) has the molecular formula C32H37N3O8S and a molecular weight of 623.73 g/mol. Its IUPAC name is [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
PubChem CID57403587
Molecular FormulaC32H37N3O8S
Molecular Weight623.73 g/mol
Exact Mass623.23
IUPAC Name[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
SMILESCC(=O)NCCNC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H37N3O8S/c1-18-19(2)29-24(20(3)28(18)42-27(38)11-10-26(37)34-15-14-33-21(4)36)12-13-32(5,43-29)17-41-23-8-6-22(7-9-23)16-25-30(39)35-31(40)44-25/h6-9,16H,10-15,17H2,1-5H3,(H,33,36)(H,34,37)(H,35,39,40)/b25-16-
InChIKeySWOMZUIZQLHYAQ-XYGWBWBKSA-N
XLogP4.04
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate?
The IUPAC name of [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate (CID 57403587) is [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate.
What is the SMILES notation for [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate?
The canonical SMILES for [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate is CC(=O)NCCNC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2.
What is the InChIKey of [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate?
The InChIKey is SWOMZUIZQLHYAQ-XYGWBWBKSA-N. The full InChI is InChI=1S/C32H37N3O8S/c1-18-19(2)29-24(20(3)28(18)42-27(38)11-10-26(37)34-15-14-33-21(4)36)12-13-32(5,43-29)17-41-23-8-6-22(7-9-23)16-25-30(39)35-31(40)44-25/h6-9,16H,10-15,17H2,1-5H3,(H,33,36)(H,34,37)(H,35,39,40)/b25-16-.
What are the key properties of [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate?
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate has a molecular weight of 623.73 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate is sourced from PubChem (CID 57403587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).