6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

C23H21NO7S2 — CID 75465130

IUPAC6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C23H21NO7S2/c1-30-16-9-14(7-8-15(16)31-11-13-5-3-2-4-6-13)18-19-20(24-22(29)33-19)32-12-23(18,21(27)28)10-17(25)26/h2-9,18H,10-12H2,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyYFNWUOJJUKBOHC-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.81
Rot. Bonds8

About 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid

6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (PubChem CID 75465130) has the molecular formula C23H21NO7S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.

Molecular Properties

Compound Name6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
PubChem CID75465130
Molecular FormulaC23H21NO7S2
Molecular Weight487.56 g/mol
Exact Mass487.08
IUPAC Name6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid
SMILESCOc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C23H21NO7S2/c1-30-16-9-14(7-8-15(16)31-11-13-5-3-2-4-6-13)18-19-20(24-22(29)33-19)32-12-23(18,21(27)28)10-17(25)26/h2-9,18H,10-12H2,1H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeyYFNWUOJJUKBOHC-UHFFFAOYSA-N
XLogP3.81
TPSA125.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The IUPAC name of 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid (CID 75465130) is 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid.
What is the SMILES notation for 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The canonical SMILES for 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is COc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
The InChIKey is YFNWUOJJUKBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S2/c1-30-16-9-14(7-8-15(16)31-11-13-5-3-2-4-6-13)18-19-20(24-22(29)33-19)32-12-23(18,21(27)28)10-17(25)26/h2-9,18H,10-12H2,1H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid?
6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(carboxymethyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-5,7-dihydro-3H-thiopyrano[2,3-d][1,3]thiazole-6-carboxylic acid is sourced from PubChem (CID 75465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).