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

C24H22Cl2N4OS2 — CID 19614245

IUPAC6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4c(C)nn(Cc5ccc(Cl)cc5Cl)c4C)C(=S)N32)cc1
InChIInChI=1S/C24H22Cl2N4OS2/c1-13-4-6-16(7-5-13)23-29-20(12-33-23)22(31)30(24(29)32)21-14(2)27-28(15(21)3)11-17-8-9-18(25)10-19(17)26/h4-10,20,23H,11-12H2,1-3H3
InChIKeyVRGGWZIROPZRNW-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.91
Rot. Bonds4

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

6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (PubChem CID 19614245) has the molecular formula C24H22Cl2N4OS2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
PubChem CID19614245
Molecular FormulaC24H22Cl2N4OS2
Molecular Weight517.51 g/mol
Exact Mass516.06
IUPAC Name6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
SMILESCc1ccc(C2SCC3C(=O)N(c4c(C)nn(Cc5ccc(Cl)cc5Cl)c4C)C(=S)N32)cc1
InChIInChI=1S/C24H22Cl2N4OS2/c1-13-4-6-16(7-5-13)23-29-20(12-33-23)22(31)30(24(29)32)21-14(2)27-28(15(21)3)11-17-8-9-18(25)10-19(17)26/h4-10,20,23H,11-12H2,1-3H3
InChIKeyVRGGWZIROPZRNW-UHFFFAOYSA-N
XLogP5.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.91
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one (CID 19614245) is 6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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(c4c(C)nn(Cc5ccc(Cl)cc5Cl)c4C)C(=S)N32)cc1.
What is the InChIKey of 6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
The InChIKey is VRGGWZIROPZRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4OS2/c1-13-4-6-16(7-5-13)23-29-20(12-33-23)22(31)30(24(29)32)21-14(2)27-28(15(21)3)11-17-8-9-18(25)10-19(17)26/h4-10,20,23H,11-12H2,1-3H3.
What are the key properties of 6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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 517.51 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-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 19614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).