ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate

C37H55N3O6S — CID 11273880

IUPACethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)CCCCCCCCCCCCNC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C37H55N3O6S/c1-5-45-34(41)27-30(3)19-16-18-29(2)17-14-12-10-8-6-7-9-11-13-15-24-38-36(43)40(4)25-26-46-32-22-20-31(21-23-32)28-33-35(42)39-37(44)47-33/h16,18-23,27,33H,5-15,17,24-26,28H2,1-4H3,(H,38,43)(H,39,42,44)/b19-16+,29-18+,30-27+
InChIKeySHJHRXVZNGBQOU-XUYMKQGLSA-N
MW669.93 g/mol
LogP7.90
Rot. Bonds23

About ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate

ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate (PubChem CID 11273880) has the molecular formula C37H55N3O6S and a molecular weight of 669.93 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate
PubChem CID11273880
Molecular FormulaC37H55N3O6S
Molecular Weight669.93 g/mol
Exact Mass669.38
IUPAC Nameethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(\C)CCCCCCCCCCCCNC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C37H55N3O6S/c1-5-45-34(41)27-30(3)19-16-18-29(2)17-14-12-10-8-6-7-9-11-13-15-24-38-36(43)40(4)25-26-46-32-22-20-31(21-23-32)28-33-35(42)39-37(44)47-33/h16,18-23,27,33H,5-15,17,24-26,28H2,1-4H3,(H,38,43)(H,39,42,44)/b19-16+,29-18+,30-27+
InChIKeySHJHRXVZNGBQOU-XUYMKQGLSA-N
XLogP7.90
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.93
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate with MolForge

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Related Compounds

N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
1-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-3-(4-ethyl-2-pyridinyl)-1-methylurea
CID 59411586
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
S-[3-acetylsulfanyl-8-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylamino]-8-oxooctyl] 2-aminoethanethioate;hydrochloride
CID 11534535
sodium;hydride;2-phenylethyl N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylcarbamate
CID 173361637
5-[[4-[2-[hexadecyl(pyrimidin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139702308
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
(E)-but-2-enedioic acid;5-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 6537720
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate (CID 11273880) is ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(\C)CCCCCCCCCCCCNC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate?
The InChIKey is SHJHRXVZNGBQOU-XUYMKQGLSA-N. The full InChI is InChI=1S/C37H55N3O6S/c1-5-45-34(41)27-30(3)19-16-18-29(2)17-14-12-10-8-6-7-9-11-13-15-24-38-36(43)40(4)25-26-46-32-22-20-31(21-23-32)28-33-35(42)39-37(44)47-33/h16,18-23,27,33H,5-15,17,24-26,28H2,1-4H3,(H,38,43)(H,39,42,44)/b19-16+,29-18+,30-27+.
What are the key properties of ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate?
ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate has a molecular weight of 669.93 g/mol, XLogP of 7.90, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-19-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl-methylcarbamoyl]amino]-3,7-dimethylnonadeca-2,4,6-trienoate is sourced from PubChem (CID 11273880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).