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

C30H32N2O12S — CID 19822171

IUPAC2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3(CC(=O)O)SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C30H32N2O12S/c1-15-16(2)26-24(17(3)25(15)42-13-23(37)38)20(31-41)10-29(4,44-26)14-43-19-7-5-18(6-8-19)9-30(11-21(33)34)27(39)32(12-22(35)36)28(40)45-30/h5-8,41H,9-14H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)/b31-20+
InChIKeySBKNGLCZZFNTSO-AJBULDERSA-N
MW644.66 g/mol
LogP3.41
Rot. Bonds12

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

2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 19822171) has the molecular formula C30H32N2O12S and a molecular weight of 644.66 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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
PubChem CID19822171
Molecular FormulaC30H32N2O12S
Molecular Weight644.66 g/mol
Exact Mass644.17
IUPAC Name2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
SMILESCc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3(CC(=O)O)SC(=O)N(CC(=O)O)C3=O)cc1)O2
InChIInChI=1S/C30H32N2O12S/c1-15-16(2)26-24(17(3)25(15)42-13-23(37)38)20(31-41)10-29(4,44-26)14-43-19-7-5-18(6-8-19)9-30(11-21(33)34)27(39)32(12-22(35)36)28(40)45-30/h5-8,41H,9-14H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)/b31-20+
InChIKeySBKNGLCZZFNTSO-AJBULDERSA-N
XLogP3.41
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid (CID 19822171) is 2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is Cc1c(C)c2c(c(C)c1OCC(=O)O)/C(=N/O)CC(C)(COc1ccc(CC3(CC(=O)O)SC(=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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
The InChIKey is SBKNGLCZZFNTSO-AJBULDERSA-N. The full InChI is InChI=1S/C30H32N2O12S/c1-15-16(2)26-24(17(3)25(15)42-13-23(37)38)20(31-41)10-29(4,44-26)14-43-19-7-5-18(6-8-19)9-30(11-21(33)34)27(39)32(12-22(35)36)28(40)45-30/h5-8,41H,9-14H2,1-4H3,(H,33,34)(H,35,36)(H,37,38)/b31-20+.
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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid?
2-[5-[[4-[[(4E)-6-(carboxymethoxy)-4-hydroxyimino-2,5,7,8-tetramethyl-3H-chromen-2-yl]methoxy]phenyl]methyl]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 644.66 g/mol, XLogP of 3.41, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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]-3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 19822171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).