(3S,7aS)-6-[1-[(2-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 29092408

IUPAC(3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1
InChIInChI=1S/C22H19FN4OS2/c1-14-6-8-15(9-7-14)21-27-19(13-30-21)20(28)26(22(27)29)17-10-24-25(12-17)11-16-4-2-3-5-18(16)23/h2-10,12,19,21H,11,13H2,1H3/t19-,21+/m1/s1
InChIKeyPVTUKFQWJXJMLM-CTNGQTDRSA-N
MW438.55 g/mol
LogP4.13
Rot. Bonds4

About (3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one

(3S,7aS)-6-[1-[(2-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 29092408) has the molecular formula C22H19FN4OS2 and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S,7aS)-6-[1-[(2-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 Name(3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID29092408
Molecular FormulaC22H19FN4OS2
Molecular Weight438.55 g/mol
Exact Mass438.10
IUPAC Name(3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc([C@@H]2SC[C@@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1
InChIInChI=1S/C22H19FN4OS2/c1-14-6-8-15(9-7-14)21-27-19(13-30-21)20(28)26(22(27)29)17-10-24-25(12-17)11-16-4-2-3-5-18(16)23/h2-10,12,19,21H,11,13H2,1H3/t19-,21+/m1/s1
InChIKeyPVTUKFQWJXJMLM-CTNGQTDRSA-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 (3S,7aS)-6-[1-[(2-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 (3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 29092408) is (3S,7aS)-6-[1-[(2-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 (3S,7aS)-6-[1-[(2-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 (3S,7aS)-6-[1-[(2-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([C@@H]2SC[C@@H]3C(=O)N(c4cnn(Cc5ccccc5F)c4)C(=S)N32)cc1.
What is the InChIKey of (3S,7aS)-6-[1-[(2-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 PVTUKFQWJXJMLM-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H19FN4OS2/c1-14-6-8-15(9-7-14)21-27-19(13-30-21)20(28)26(22(27)29)17-10-24-25(12-17)11-16-4-2-3-5-18(16)23/h2-10,12,19,21H,11,13H2,1H3/t19-,21+/m1/s1.
What are the key properties of (3S,7aS)-6-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3S,7aS)-6-[1-[(2-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 (3S,7aS)-6-[1-[(2-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 29092408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).