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

C22H19ClN4OS2 — CID 19616143

IUPAC6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1
InChIInChI=1S/C22H19ClN4OS2/c1-14-6-8-15(9-7-14)21-26-18(13-30-21)20(28)27(22(26)29)19-10-11-25(24-19)12-16-4-2-3-5-17(16)23/h2-11,18,21H,12-13H2,1H3
InChIKeyJZSREBVHQXHNPU-UHFFFAOYSA-N
MW455.01 g/mol
LogP4.64
Rot. Bonds4

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

6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 19616143) has the molecular formula C22H19ClN4OS2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one.

Molecular Properties

Compound Name6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID19616143
Molecular FormulaC22H19ClN4OS2
Molecular Weight455.01 g/mol
Exact Mass454.07
IUPAC Name6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1
InChIInChI=1S/C22H19ClN4OS2/c1-14-6-8-15(9-7-14)21-26-18(13-30-21)20(28)27(22(26)29)19-10-11-25(24-19)12-16-4-2-3-5-17(16)23/h2-11,18,21H,12-13H2,1H3
InChIKeyJZSREBVHQXHNPU-UHFFFAOYSA-N
XLogP4.64
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 54.64
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-[(2-chlorophenyl)methyl]pyrazol-3-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 19616143) is 6-[1-[(2-chlorophenyl)methyl]pyrazol-3-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-[(2-chlorophenyl)methyl]pyrazol-3-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is Cc1ccc(C2SCC3C(=O)N(c4ccn(Cc5ccccc5Cl)n4)C(=S)N32)cc1.
What is the InChIKey of 6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is JZSREBVHQXHNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS2/c1-14-6-8-15(9-7-14)21-26-18(13-30-21)20(28)27(22(26)29)19-10-11-25(24-19)12-16-4-2-3-5-17(16)23/h2-11,18,21H,12-13H2,1H3.
What are the key properties of 6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one has a molecular weight of 455.01 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one is sourced from PubChem (CID 19616143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).