2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole

C44H50Cl4N6O4S4 — CID 87551870

IUPAC2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCC1(Cl)C=CC=CC1S(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3Cl)cs2)CC1.Cc1ccc(C)c(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)c1
InChIInChI=1S/C23H28ClN3O2S2.C21H22Cl3N3O2S2/c1-17-7-8-18(2)19(14-17)15-20-16-30-22(25-20)26-10-12-27(13-11-26)31(28,29)21-6-4-5-9-23(21,3)24;1-21(24)7-3-2-4-19(21)31(28,29)27-10-8-26(9-11-27)20-25-17(14-30-20)12-15-5-6-16(22)13-18(15)23/h4-9,14,16,21H,10-13,15H2,1-3H3;2-7,13-14,19H,8-12H2,1H3
InChIKeyGPLYBVMBNDMBAU-UHFFFAOYSA-N
MW997.00 g/mol
LogP9.28
Rot. Bonds10

About 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole

2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole (PubChem CID 87551870) has the molecular formula C44H50Cl4N6O4S4 and a molecular weight of 997.00 g/mol. Its IUPAC name is 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole
PubChem CID87551870
Molecular FormulaC44H50Cl4N6O4S4
Molecular Weight997.00 g/mol
Exact Mass994.15
IUPAC Name2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole
SMILESCC1(Cl)C=CC=CC1S(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3Cl)cs2)CC1.Cc1ccc(C)c(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)c1
InChIInChI=1S/C23H28ClN3O2S2.C21H22Cl3N3O2S2/c1-17-7-8-18(2)19(14-17)15-20-16-30-22(25-20)26-10-12-27(13-11-26)31(28,29)21-6-4-5-9-23(21,3)24;1-21(24)7-3-2-4-19(21)31(28,29)27-10-8-26(9-11-27)20-25-17(14-30-20)12-15-5-6-16(22)13-18(15)23/h4-9,14,16,21H,10-13,15H2,1-3H3;2-7,13-14,19H,8-12H2,1H3
InChIKeyGPLYBVMBNDMBAU-UHFFFAOYSA-N
XLogP9.28
TPSA107.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.00
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole?
The IUPAC name of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole (CID 87551870) is 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole is CC1(Cl)C=CC=CC1S(=O)(=O)N1CCN(c2nc(Cc3ccc(Cl)cc3Cl)cs2)CC1.Cc1ccc(C)c(Cc2csc(N3CCN(S(=O)(=O)C4C=CC=CC4(C)Cl)CC3)n2)c1.
What is the InChIKey of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole?
The InChIKey is GPLYBVMBNDMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S2.C21H22Cl3N3O2S2/c1-17-7-8-18(2)19(14-17)15-20-16-30-22(25-20)26-10-12-27(13-11-26)31(28,29)21-6-4-5-9-23(21,3)24;1-21(24)7-3-2-4-19(21)31(28,29)27-10-8-26(9-11-27)20-25-17(14-30-20)12-15-5-6-16(22)13-18(15)23/h4-9,14,16,21H,10-13,15H2,1-3H3;2-7,13-14,19H,8-12H2,1H3.
What are the key properties of 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole?
2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole has a molecular weight of 997.00 g/mol, XLogP of 9.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,4-dichlorophenyl)methyl]-1,3-thiazole;2-[4-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)sulfonylpiperazin-1-yl]-4-[(2,5-dimethylphenyl)methyl]-1,3-thiazole is sourced from PubChem (CID 87551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).