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

C24H23ClN4OS2 — CID 29092418

IUPAC(3S,7aR)-6-[1-[(3-chlorophenyl)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([C@@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1
InChIInChI=1S/C24H23ClN4OS2/c1-14-7-9-18(10-8-14)23-28-20(13-32-23)22(30)29(24(28)31)21-15(2)26-27(16(21)3)12-17-5-4-6-19(25)11-17/h4-11,20,23H,12-13H2,1-3H3/t20-,23-/m0/s1
InChIKeyFZFLCHUVZWIQCU-REWPJTCUSA-N
MW483.06 g/mol
LogP5.26
Rot. Bonds4

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

(3S,7aR)-6-[1-[(3-chlorophenyl)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 29092418) has the molecular formula C24H23ClN4OS2 and a molecular weight of 483.06 g/mol. Its IUPAC name is (3S,7aR)-6-[1-[(3-chlorophenyl)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 Name(3S,7aR)-6-[1-[(3-chlorophenyl)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 CID29092418
Molecular FormulaC24H23ClN4OS2
Molecular Weight483.06 g/mol
Exact Mass482.10
IUPAC Name(3S,7aR)-6-[1-[(3-chlorophenyl)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([C@@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1
InChIInChI=1S/C24H23ClN4OS2/c1-14-7-9-18(10-8-14)23-28-20(13-32-23)22(30)29(24(28)31)21-15(2)26-27(16(21)3)12-17-5-4-6-19(25)11-17/h4-11,20,23H,12-13H2,1-3H3/t20-,23-/m0/s1
InChIKeyFZFLCHUVZWIQCU-REWPJTCUSA-N
XLogP5.26
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.06
LogP ≤ 55.26
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,7aR)-6-[1-[(3-chlorophenyl)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 (3S,7aR)-6-[1-[(3-chlorophenyl)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 29092418) is (3S,7aR)-6-[1-[(3-chlorophenyl)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 (3S,7aR)-6-[1-[(3-chlorophenyl)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 (3S,7aR)-6-[1-[(3-chlorophenyl)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([C@@H]2SC[C@H]3C(=O)N(c4c(C)nn(Cc5cccc(Cl)c5)c4C)C(=S)N32)cc1.
What is the InChIKey of (3S,7aR)-6-[1-[(3-chlorophenyl)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 FZFLCHUVZWIQCU-REWPJTCUSA-N. The full InChI is InChI=1S/C24H23ClN4OS2/c1-14-7-9-18(10-8-14)23-28-20(13-32-23)22(30)29(24(28)31)21-15(2)26-27(16(21)3)12-17-5-4-6-19(25)11-17/h4-11,20,23H,12-13H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of (3S,7aR)-6-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)-5-sulfanylidene-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one?
(3S,7aR)-6-[1-[(3-chlorophenyl)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 483.06 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-6-[1-[(3-chlorophenyl)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 29092418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).