6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

C22H20N4OS2 — CID 19615662

IUPAC6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4cnn(Cc5ccccc5)c4)C(=S)N32)cc1
InChIInChI=1S/C22H20N4OS2/c1-15-7-9-17(10-8-15)21-26-19(14-29-21)20(27)25(22(26)28)18-11-23-24(13-18)12-16-5-3-2-4-6-16/h2-11,13,19,21H,12,14H2,1H3
InChIKeyCSFONXPSIMLRBX-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.99
Rot. Bonds4

About 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 19615662) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID19615662
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4cnn(Cc5ccccc5)c4)C(=S)N32)cc1
InChIInChI=1S/C22H20N4OS2/c1-15-7-9-17(10-8-15)21-26-19(14-29-21)20(27)25(22(26)28)18-11-23-24(13-18)12-16-5-3-2-4-6-16/h2-11,13,19,21H,12,14H2,1H3
InChIKeyCSFONXPSIMLRBX-UHFFFAOYSA-N
XLogP3.99
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The IUPAC name of 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 19615662) is 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.
What is the SMILES notation for 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The canonical SMILES for 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is Cc1ccc(C2SCC3C(=O)N(c4cnn(Cc5ccccc5)c4)C(=S)N32)cc1.
What is the InChIKey of 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is CSFONXPSIMLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c1-15-7-9-17(10-8-15)21-26-19(14-29-21)20(27)25(22(26)28)18-11-23-24(13-18)12-16-5-3-2-4-6-16/h2-11,13,19,21H,12,14H2,1H3.
What are the key properties of 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 420.56 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzylpyrazol-4-yl)-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 19615662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).