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

C34H30N4O5S — CID 43843934

IUPACethyl 4-[[2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(N3N=C(c4ccc5ccccc5c4)CC3c3ccc(OC)cc3)=NC2=O)cc1
InChIInChI=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)
InChIKeyCRFHZUCVJJIDJM-UHFFFAOYSA-N
MW606.70 g/mol
LogP6.20
Rot. Bonds8

About ethyl 4-[[2-[2-[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-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 43843934) has the molecular formula C34H30N4O5S and a molecular weight of 606.70 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[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 Nameethyl 4-[[2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
PubChem CID43843934
Molecular FormulaC34H30N4O5S
Molecular Weight606.70 g/mol
Exact Mass606.19
IUPAC Nameethyl 4-[[2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2SC(N3N=C(c4ccc5ccccc5c4)CC3c3ccc(OC)cc3)=NC2=O)cc1
InChIInChI=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)
InChIKeyCRFHZUCVJJIDJM-UHFFFAOYSA-N
XLogP6.20
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
ethyl 4-[[2-[(5S)-2-[(3S)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 98190382
2-[(5S)-2-[(3R)-3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 98189652
2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 28984624
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 28984543
4-[[2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
CID 22426586
N-(4-chlorophenyl)-2-[2-[3-(4-chlorophenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 50741059
N-(4-methoxyphenyl)-2-[(5R)-2-[(3S)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270852
4-[[2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoic acid
CID 98190318
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270721
N-(4-ethoxyphenyl)-2-[(5S)-2-[(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98270723
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
CID 98269964

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[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-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 43843934) is ethyl 4-[[2-[2-[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-[2-[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-[2-[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)CC2SC(N3N=C(c4ccc5ccccc5c4)CC3c3ccc(OC)cc3)=NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[2-[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-UHFFFAOYSA-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).
What are the key properties of ethyl 4-[[2-[2-[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-[2-[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-[2-[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 43843934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).