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

C32H40N2O6S — CID 57400068

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] 8-aminooctanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCCCCCN)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H40N2O6S/c1-20-21(2)29-25(22(3)28(20)39-27(35)10-8-6-5-7-9-17-33)15-16-32(4,40-29)19-38-24-13-11-23(12-14-24)18-26-30(36)34-31(37)41-26/h11-14,18H,5-10,15-17,19,33H2,1-4H3,(H,34,36,37)/b26-18-
InChIKeyABABGOMCKUKBIN-ITYLOYPMSA-N
MW580.75 g/mol
LogP6.30
Rot. Bonds12

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] 8-aminooctanoate

[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 8-aminooctanoate (PubChem CID 57400068) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 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] 8-aminooctanoate.

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] 8-aminooctanoate
PubChem CID57400068
Molecular FormulaC32H40N2O6S
Molecular Weight580.75 g/mol
Exact Mass580.26
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] 8-aminooctanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCCCCCN)CCC(C)(COc1ccc(/C=C3\SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C32H40N2O6S/c1-20-21(2)29-25(22(3)28(20)39-27(35)10-8-6-5-7-9-17-33)15-16-32(4,40-29)19-38-24-13-11-23(12-14-24)18-26-30(36)34-31(37)41-26/h11-14,18H,5-10,15-17,19,33H2,1-4H3,(H,34,36,37)/b26-18-
InChIKeyABABGOMCKUKBIN-ITYLOYPMSA-N
XLogP6.30
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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] 8-aminooctanoate 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] 8-aminooctanoate?
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] 8-aminooctanoate (CID 57400068) 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] 8-aminooctanoate.
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] 8-aminooctanoate?
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] 8-aminooctanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCCCCCCN)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] 8-aminooctanoate?
The InChIKey is ABABGOMCKUKBIN-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-20-21(2)29-25(22(3)28(20)39-27(35)10-8-6-5-7-9-17-33)15-16-32(4,40-29)19-38-24-13-11-23(12-14-24)18-26-30(36)34-31(37)41-26/h11-14,18H,5-10,15-17,19,33H2,1-4H3,(H,34,36,37)/b26-18-.
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] 8-aminooctanoate?
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 8-aminooctanoate has a molecular weight of 580.75 g/mol, XLogP of 6.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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] 8-aminooctanoate is sourced from PubChem (CID 57400068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).