3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H10N4OS2 — CID 4704664

IUPAC3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H10N4OS2/c18-11-8-20-13(19)17(11)15-7-10-6-14-16-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16)
InChIKeyPPMQIDDFKBIJHZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.27
Rot. Bonds3

About 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4704664) has the molecular formula C13H10N4OS2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4704664
Molecular FormulaC13H10N4OS2
Molecular Weight302.38 g/mol
Exact Mass302.03
IUPAC Name3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1N=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H10N4OS2/c18-11-8-20-13(19)17(11)15-7-10-6-14-16-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16)
InChIKeyPPMQIDDFKBIJHZ-UHFFFAOYSA-N
XLogP2.27
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4704664) is 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1N=Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PPMQIDDFKBIJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS2/c18-11-8-20-13(19)17(11)15-7-10-6-14-16-12(10)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,16).
What are the key properties of 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 302.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4704664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).