2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C28H30N2O10S — CID 19822216

IUPAC2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C28H30N2O10S/c1-14-15(2)25-23(16(3)24(14)38-12-22(33)34)19(29-37)10-28(4,40-25)13-39-18-7-5-17(6-8-18)9-20-26(35)30(11-21(31)32)27(36)41-20/h5-8,20,37H,9-13H2,1-4H3,(H,31,32)(H,33,34)/b29-19+
InChIKeyAJAMATMAUSSTKC-VUTHCHCSSA-N
MW586.62 g/mol
LogP3.56
Rot. Bonds10

About 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 19822216) has the molecular formula C28H30N2O10S and a molecular weight of 586.62 g/mol. Its IUPAC name is 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID19822216
Molecular FormulaC28H30N2O10S
Molecular Weight586.62 g/mol
Exact Mass586.16
IUPAC Name2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C28H30N2O10S/c1-14-15(2)25-23(16(3)24(14)38-12-22(33)34)19(29-37)10-28(4,40-25)13-39-18-7-5-17(6-8-18)9-20-26(35)30(11-21(31)32)27(36)41-20/h5-8,20,37H,9-13H2,1-4H3,(H,31,32)(H,33,34)/b29-19+
InChIKeyAJAMATMAUSSTKC-VUTHCHCSSA-N
XLogP3.56
TPSA172.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.62
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-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-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 19822216) is 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Cc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3SC(=O)N(CC(=O)O)C3=O)cc1)O2.
What is the InChIKey of 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is AJAMATMAUSSTKC-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N2O10S/c1-14-15(2)25-23(16(3)24(14)38-12-22(33)34)19(29-37)10-28(4,40-25)13-39-18-7-5-17(6-8-18)9-20-26(35)30(11-21(31)32)27(36)41-20/h5-8,20,37H,9-13H2,1-4H3,(H,31,32)(H,33,34)/b29-19+.
What are the key properties of 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 586.62 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 19822216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).