3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H16N4O2S2 — CID 6890368

IUPAC3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b21-11+
InChIKeyONMVXTDDUBDSIB-SRZZPIQSSA-N
MW408.51 g/mol
LogP3.74
Rot. Bonds5

About 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6890368) has the molecular formula C20H16N4O2S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6890368
Molecular FormulaC20H16N4O2S2
Molecular Weight408.51 g/mol
Exact Mass408.07
IUPAC Name3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1
InChIInChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b21-11+
InChIKeyONMVXTDDUBDSIB-SRZZPIQSSA-N
XLogP3.74
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6890368) is 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)CSC2=S)cc1.
What is the InChIKey of 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ONMVXTDDUBDSIB-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H16N4O2S2/c1-26-17-9-7-14(8-10-17)19-15(11-21-24-18(25)13-28-20(24)27)12-23(22-19)16-5-3-2-4-6-16/h2-12H,13H2,1H3/b21-11+.
What are the key properties of 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6890368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).