[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-nitrososulfanylpropyl)amino]-5-oxopentanoate

C33H41N3O8S2 — CID 58587617

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-nitrososulfanylpropyl)amino]-5-oxopentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)SN=O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H41N3O8S2/c1-19-20(2)29-24(21(3)28(19)43-27(38)9-7-8-26(37)34-17-32(4,5)46-36-41)14-15-33(6,44-29)18-42-23-12-10-22(11-13-23)16-25-30(39)35-31(40)45-25/h10-13,25H,7-9,14-18H2,1-6H3,(H,34,37)(H,35,39,40)
InChIKeyZXJBMWWUCQQKNZ-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.05
Rot. Bonds14

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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)amino]-5-oxopentanoate (PubChem CID 58587617) has the molecular formula C33H41N3O8S2 and a molecular weight of 671.84 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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)amino]-5-oxopentanoate
PubChem CID58587617
Molecular FormulaC33H41N3O8S2
Molecular Weight671.84 g/mol
Exact Mass671.23
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-nitrososulfanylpropyl)amino]-5-oxopentanoate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)SN=O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
InChIInChI=1S/C33H41N3O8S2/c1-19-20(2)29-24(21(3)28(19)43-27(38)9-7-8-26(37)34-17-32(4,5)46-36-41)14-15-33(6,44-29)18-42-23-12-10-22(11-13-23)16-25-30(39)35-31(40)45-25/h10-13,25H,7-9,14-18H2,1-6H3,(H,34,37)(H,35,39,40)
InChIKeyZXJBMWWUCQQKNZ-UHFFFAOYSA-N
XLogP6.05
TPSA149.46 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)amino]-5-oxopentanoate (CID 58587617) 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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)amino]-5-oxopentanoate is Cc1c(C)c2c(c(C)c1OC(=O)CCCC(=O)NCC(C)(C)SN=O)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-nitrososulfanylpropyl)amino]-5-oxopentanoate?
The InChIKey is ZXJBMWWUCQQKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O8S2/c1-19-20(2)29-24(21(3)28(19)43-27(38)9-7-8-26(37)34-17-32(4,5)46-36-41)14-15-33(6,44-29)18-42-23-12-10-22(11-13-23)16-25-30(39)35-31(40)45-25/h10-13,25H,7-9,14-18H2,1-6H3,(H,34,37)(H,35,39,40).
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-nitrososulfanylpropyl)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-nitrososulfanylpropyl)amino]-5-oxopentanoate has a molecular weight of 671.84 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 11 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-nitrososulfanylpropyl)amino]-5-oxopentanoate is sourced from PubChem (CID 58587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).