2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone

C20H16ClN3O2S2 — CID 71503409

IUPAC2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESO=C(COc1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)N1CCSC1=S
InChIInChI=1S/C20H16ClN3O2S2/c21-15-8-6-14(7-9-15)17-12-18(22-24(17)16-4-2-1-3-5-16)26-13-19(25)23-10-11-28-20(23)27/h1-9,12H,10-11,13H2
InChIKeyLYMGMPFGNLPZLI-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.43
Rot. Bonds5

About 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone

2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (PubChem CID 71503409) has the molecular formula C20H16ClN3O2S2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
PubChem CID71503409
Molecular FormulaC20H16ClN3O2S2
Molecular Weight429.95 g/mol
Exact Mass429.04
IUPAC Name2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
SMILESO=C(COc1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)N1CCSC1=S
InChIInChI=1S/C20H16ClN3O2S2/c21-15-8-6-14(7-9-15)17-12-18(22-24(17)16-4-2-1-3-5-16)26-13-19(25)23-10-11-28-20(23)27/h1-9,12H,10-11,13H2
InChIKeyLYMGMPFGNLPZLI-UHFFFAOYSA-N
XLogP4.43
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenoxy)-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one
CID 15033465
2-naphthalen-2-yloxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone
CID 11012135
3-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]propanoic acid
CID 14497452
1,5-bis(4-chlorophenyl)pyrazole-3-carboxylic acid
CID 1477238
[4-[3-(2-hydroxy-2-methylpropoxy)-1-phenylpyrazol-5-yl]phenyl] carbamate
CID 174715191
2-[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]acetic acid
CID 54484375
[5-(4-chlorophenyl)-1-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-3-yl] propanoate
CID 67595660
4-[5-(4-chlorophenyl)-1-(2-ethylphenyl)pyrazol-3-yl]oxypiperidine-1-carboxylic acid
CID 90200028
2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]acetic acid
CID 58806820
[1-(4-chlorophenyl)-5-phenylpyrazol-3-yl]methanol
CID 11471651
3-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-5-(4-methoxyphenyl)-1-phenylpyrazole
CID 91273356
2-[3-[2-[1-(4-chlorophenyl)-5-(3,4-dimethylphenyl)pyrazol-3-yl]phenyl]phenoxy]acetic acid
CID 141234330

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone (CID 71503409) is 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is O=C(COc1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1)N1CCSC1=S.
What is the InChIKey of 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
The InChIKey is LYMGMPFGNLPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S2/c21-15-8-6-14(7-9-15)17-12-18(22-24(17)16-4-2-1-3-5-16)26-13-19(25)23-10-11-28-20(23)27/h1-9,12H,10-11,13H2.
What are the key properties of 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone?
2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone has a molecular weight of 429.95 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-1-phenylpyrazol-3-yl]oxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)ethanone is sourced from PubChem (CID 71503409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).