2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one

C16H12N6OS2 — CID 91125086

IUPAC2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2cn[nH]c2-c2cccc(C)c2)C(=O)N1c1nncs1
InChIInChI=1S/C16H12N6OS2/c1-9-3-2-4-10(5-9)13-11(7-18-20-13)6-12-14(23)22(15(17)25-12)16-21-19-8-24-16/h2-8,17H,1H3,(H,18,20)/b12-6?,17-15-
InChIKeyMWSXBZQYBBENAU-KNBUFKHESA-N
MW368.45 g/mol
LogP3.29
Rot. Bonds3

About 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one

2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one (PubChem CID 91125086) has the molecular formula C16H12N6OS2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
PubChem CID91125086
Molecular FormulaC16H12N6OS2
Molecular Weight368.45 g/mol
Exact Mass368.05
IUPAC Name2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SC(=Cc2cn[nH]c2-c2cccc(C)c2)C(=O)N1c1nncs1
InChIInChI=1S/C16H12N6OS2/c1-9-3-2-4-10(5-9)13-11(7-18-20-13)6-12-14(23)22(15(17)25-12)16-21-19-8-24-16/h2-8,17H,1H3,(H,18,20)/b12-6?,17-15-
InChIKeyMWSXBZQYBBENAU-KNBUFKHESA-N
XLogP3.29
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one (CID 91125086) is 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one is [H]/N=C1\SC(=Cc2cn[nH]c2-c2cccc(C)c2)C(=O)N1c1nncs1.
What is the InChIKey of 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is MWSXBZQYBBENAU-KNBUFKHESA-N. The full InChI is InChI=1S/C16H12N6OS2/c1-9-3-2-4-10(5-9)13-11(7-18-20-13)6-12-14(23)22(15(17)25-12)16-21-19-8-24-16/h2-8,17H,1H3,(H,18,20)/b12-6?,17-15-.
What are the key properties of 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one?
2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 368.45 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-5-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-(1,3,4-thiadiazol-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 91125086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).