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

C30H28N4O4S — CID 98190382

IUPACethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C30H28N4O4S/c1-3-38-29(37)22-13-15-23(16-14-22)31-27(35)18-26-28(36)32-30(39-26)34-25(21-7-5-4-6-8-21)17-24(33-34)20-11-9-19(2)10-12-20/h4-16,25-26H,3,17-18H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyGGTFMWKOCGVXAN-UIOOFZCWSA-N
MW540.65 g/mol
LogP5.35
Rot. Bonds7

About 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

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 (PubChem CID 98190382) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID98190382
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC Nameethyl 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
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1
InChIInChI=1S/C30H28N4O4S/c1-3-38-29(37)22-13-15-23(16-14-22)31-27(35)18-26-28(36)32-30(39-26)34-25(21-7-5-4-6-8-21)17-24(33-34)20-11-9-19(2)10-12-20/h4-16,25-26H,3,17-18H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyGGTFMWKOCGVXAN-UIOOFZCWSA-N
XLogP5.35
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[(5S)-2-[(3R)-5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984740
ethyl 4-[[2-[2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 50741151
2-[(5S)-2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-phenylacetamide
CID 28984542
N-(4-ethylphenyl)-2-[2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 22547987
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-[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
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
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
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
2-[(5R)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1.
What is the InChIKey of 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?
The InChIKey is GGTFMWKOCGVXAN-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-3-38-29(37)22-13-15-23(16-14-22)31-27(35)18-26-28(36)32-30(39-26)34-25(21-7-5-4-6-8-21)17-24(33-34)20-11-9-19(2)10-12-20/h4-16,25-26H,3,17-18H2,1-2H3,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98190382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).