(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one

C26H20ClN3O2S — CID 51859436

IUPAC(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one
SMILESO=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1
InChIInChI=1S/C26H20ClN3O2S/c27-20-13-11-18(12-14-20)22-15-21(17-7-3-1-4-8-17)29-30(22)26-28-25(32)24(33-26)16-23(31)19-9-5-2-6-10-19/h1-14,22,24H,15-16H2/t22-,24+/m1/s1
InChIKeyMTSRLLGLSWCDRC-VWNXMTODSA-N
MW473.99 g/mol
LogP5.76
Rot. Bonds5

About (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one

(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one (PubChem CID 51859436) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one
PubChem CID51859436
Molecular FormulaC26H20ClN3O2S
Molecular Weight473.99 g/mol
Exact Mass473.10
IUPAC Name(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one
SMILESO=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1
InChIInChI=1S/C26H20ClN3O2S/c27-20-13-11-18(12-14-20)22-15-21(17-7-3-1-4-8-17)29-30(22)26-28-25(32)24(33-26)16-23(31)19-9-5-2-6-10-19/h1-14,22,24H,15-16H2/t22-,24+/m1/s1
InChIKeyMTSRLLGLSWCDRC-VWNXMTODSA-N
XLogP5.76
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 43843912
2-[2-[3-(4-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetic acid
CID 66488111
2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-methylphenyl)acetamide
CID 92704503
N-(3-chlorophenyl)-2-[(5S)-2-[(3R)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98189688
N-(2-chlorophenyl)-2-[(5R)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92655369
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 98270169
N-(3-chloro-4-fluorophenyl)-2-[(5R)-2-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 51603878
2-[2-[3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 22547936
2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methylphenyl)acetamide
CID 92683361
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
N-(2-chlorophenyl)-2-[(5R)-2-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 92704467
N-(4-chlorophenyl)-2-[(5R)-2-[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 28984704

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one?
The IUPAC name of (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one (CID 51859436) is (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one.
What is the SMILES notation for (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one?
The canonical SMILES for (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one is O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)c1ccccc1.
What is the InChIKey of (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one?
The InChIKey is MTSRLLGLSWCDRC-VWNXMTODSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c27-20-13-11-18(12-14-20)22-15-21(17-7-3-1-4-8-17)29-30(22)26-28-25(32)24(33-26)16-23(31)19-9-5-2-6-10-19/h1-14,22,24H,15-16H2/t22-,24+/m1/s1.
What are the key properties of (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one?
(5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one has a molecular weight of 473.99 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3R)-3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-phenacyl-1,3-thiazol-4-one is sourced from PubChem (CID 51859436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).