[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate

C33H42N2O7S2 — CID 87875377

IUPAC[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)S)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H42N2O7S2/c1-19-20(2)29-24(21(3)28(19)41-27(37)9-7-8-26(36)34-17-32(4,5)43)14-15-33(6,42-29)18-40-23-12-10-22(11-13-23)16-25-30(38)35-31(39)44-25/h10-13,25,43H,7-9,14-18H2,1-6H3,(H,34,36)(H,35,38,39)
InChIKeyCAFMGEFRJVKDQT-UHFFFAOYSA-N
MW642.84 g/mol
LogP5.57
Rot. Bonds12

About [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate

[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate (PubChem CID 87875377) has the molecular formula C33H42N2O7S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate
PubChem CID87875377
Molecular FormulaC33H42N2O7S2
Molecular Weight642.84 g/mol
Exact Mass642.24
IUPAC Name[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)S)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H42N2O7S2/c1-19-20(2)29-24(21(3)28(19)41-27(37)9-7-8-26(36)34-17-32(4,5)43)14-15-33(6,42-29)18-40-23-12-10-22(11-13-23)16-25-30(38)35-31(39)44-25/h10-13,25,43H,7-9,14-18H2,1-6H3,(H,34,36)(H,35,38,39)
InChIKeyCAFMGEFRJVKDQT-UHFFFAOYSA-N
XLogP5.57
TPSA120.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate?
The IUPAC name of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate (CID 87875377) is [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate.
What is the SMILES notation for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate?
The canonical SMILES for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)S)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2.
What is the InChIKey of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate?
The InChIKey is CAFMGEFRJVKDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O7S2/c1-19-20(2)29-24(21(3)28(19)41-27(37)9-7-8-26(36)34-17-32(4,5)43)14-15-33(6,42-29)18-40-23-12-10-22(11-13-23)16-25-30(38)35-31(39)44-25/h10-13,25,43H,7-9,14-18H2,1-6H3,(H,34,36)(H,35,38,39).
What are the key properties of [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate?
[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate has a molecular weight of 642.84 g/mol, XLogP of 5.57, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 5-[(2-methyl-2-sulfanylpropyl)amino]-5-oxopentanoate is sourced from PubChem (CID 87875377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).