ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

C34H30N4O5S — CID 94855787

About ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 94855787) has the molecular formula C34H30N4O5S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
• PubChem CID: 94855787
• Molecular Formula: C34H30N4O5S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.19
• IUPAC Name: ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1
• InChI: InChI=1S/C34H30N4O5S/c1-3-43-33(41)23-10-14-26(15-11-23)35-31(39)20-30-32(40)36-34(44-30)38-29(22-12-16-27(42-2)17-13-22)19-28(37-38)25-9-8-21-6-4-5-7-24(21)18-25/h4-18,29-30H,3,19-20H2,1-2H3,(H,35,39)/t29-,30+/m1/s1
• InChIKey: CRFHZUCVJJIDJM-IHLOFXLRSA-N
• XLogP: 6.20
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 94855787) is ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc5ccccc5c4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1.

What is the InChIKey of ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

The InChIKey is CRFHZUCVJJIDJM-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H30N4O5S/c1-3-43-33(41)23-10-14-26(15-11-23)35-31(39)20-30-32(40)36-34(44-30)38-29(22-12-16-27(42-2)17-13-22)19-28(37-38)25-9-8-21-6-4-5-7-24(21)18-25/h4-18,29-30H,3,19-20H2,1-2H3,(H,35,39)/t29-,30+/m1/s1.

What are the key properties of ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate?

ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 606.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 94855787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).