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

C22H19FN4OS2 — CID 19616038

IUPAC6-[1-[(4-fluorophenyl)methyl]pyrazol-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(Cc5ccc(F)cc5)c4)C(=S)N32)cc1
InChIInChI=1S/C22H19FN4OS2/c1-14-2-6-16(7-3-14)21-27-19(13-30-21)20(28)26(22(27)29)18-10-24-25(12-18)11-15-4-8-17(23)9-5-15/h2-10,12,19,21H,11,13H2,1H3
InChIKeyJTVXMXRMVHAKGW-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.13
Rot. Bonds4

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

6-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 19616038) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 6-[1-[(4-fluorophenyl)methyl]pyrazol-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-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID19616038
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name6-[1-[(4-fluorophenyl)methyl]pyrazol-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(Cc5ccc(F)cc5)c4)C(=S)N32)cc1
InChIInChI=1S/C22H19FN4OS2/c1-14-2-6-16(7-3-14)21-27-19(13-30-21)20(28)26(22(27)29)18-10-24-25(12-18)11-15-4-8-17(23)9-5-15/h2-10,12,19,21H,11,13H2,1H3
InChIKeyJTVXMXRMVHAKGW-UHFFFAOYSA-N
XLogP4.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.13
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-[(4-fluorophenyl)methyl]pyrazol-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-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 19616038) is 6-[1-[(4-fluorophenyl)methyl]pyrazol-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-[(4-fluorophenyl)methyl]pyrazol-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-[(4-fluorophenyl)methyl]pyrazol-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(Cc5ccc(F)cc5)c4)C(=S)N32)cc1.
What is the InChIKey of 6-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is JTVXMXRMVHAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-14-2-6-16(7-3-14)21-27-19(13-30-21)20(28)26(22(27)29)18-10-24-25(12-18)11-15-4-8-17(23)9-5-15/h2-10,12,19,21H,11,13H2,1H3.
What are the key properties of 6-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
6-[1-[(4-fluorophenyl)methyl]pyrazol-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 438.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(4-fluorophenyl)methyl]pyrazol-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 19616038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).