ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

C31H28N2O7S2 — CID 98216608

About ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate

ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (PubChem CID 98216608) has the molecular formula C31H28N2O7S2 and a molecular weight of 604.71 g/mol. Its IUPAC name is ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• PubChem CID: 98216608
• Molecular Formula: C31H28N2O7S2
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.13
• IUPAC Name: ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
• SMILES: CCOC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C31H28N2O7S2/c1-4-40-31(35)26-25(20-11-9-13-22(18-20)39-3)27(42(36,37)23-14-6-5-7-15-23)28(32)33-29(34)24(41-30(26)33)17-19-10-8-12-21(16-19)38-2/h5-18,25H,4,32H2,1-3H3/b24-17-/t25-/m0/s1
• InChIKey: DBFIHASHGNEZHJ-LUPSEXQWSA-N
• XLogP: 2.83
• TPSA: 126.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The IUPAC name of ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate (CID 98216608) is ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate.

What is the SMILES notation for ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The canonical SMILES for ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is CCOC(=O)C1=c2s/c(=C\c3cccc(OC)c3)c(=O)n2C(N)=C(S(=O)(=O)c2ccccc2)[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

The InChIKey is DBFIHASHGNEZHJ-LUPSEXQWSA-N. The full InChI is InChI=1S/C31H28N2O7S2/c1-4-40-31(35)26-25(20-11-9-13-22(18-20)39-3)27(42(36,37)23-14-6-5-7-15-23)28(32)33-29(34)24(41-30(26)33)17-19-10-8-12-21(16-19)38-2/h5-18,25H,4,32H2,1-3H3/b24-17-/t25-/m0/s1.

What are the key properties of ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate?

ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate has a molecular weight of 604.71 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,7S)-5-amino-6-(benzenesulfonyl)-7-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 98216608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).