[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate

C44H53N3O8S2 — CID 91262639

IUPAC[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2
InChIInChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,50H,10-11,18-27H2,1-6H3,(H,45,51)
InChIKeyGJYAJIHEEFHTLF-UHFFFAOYSA-N
MW816.06 g/mol
LogP9.29
Rot. Bonds16

About [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate

[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate (PubChem CID 91262639) has the molecular formula C44H53N3O8S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate.

Molecular Properties

Compound Name[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
PubChem CID91262639
Molecular FormulaC44H53N3O8S2
Molecular Weight816.06 g/mol
Exact Mass815.33
IUPAC Name[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2
InChIInChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,50H,10-11,18-27H2,1-6H3,(H,45,51)
InChIKeyGJYAJIHEEFHTLF-UHFFFAOYSA-N
XLogP9.29
TPSA147.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 59.29
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The IUPAC name of [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate (CID 91262639) is [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate.
What is the SMILES notation for [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The canonical SMILES for [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate is Cc1c(C)c2c(c(C)c1OC(=O)CC1(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC1)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2.
What is the InChIKey of [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
The InChIKey is GJYAJIHEEFHTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O8S2/c1-28-29(2)39-34(18-21-43(6,55-39)27-53-33-16-14-31(15-17-33)22-35-40(50)45-41(51)56-35)30(3)38(28)54-37(49)24-44(19-10-11-20-44)23-36(48)47(26-42(4,5)57-46-52)25-32-12-8-7-9-13-32/h7-9,12-17,50H,10-11,18-27H2,1-6H3,(H,45,51).
What are the key properties of [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate?
[2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate has a molecular weight of 816.06 g/mol, XLogP of 9.29, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]acetate is sourced from PubChem (CID 91262639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).