4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

C24H23Cl2N3S2 — CID 145200628

IUPAC4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1ccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C)cc1
InChIInChI=1S/C24H23Cl2N3S2/c1-13(2)30-23-22(18-10-11-19(25)20(26)12-18)27-24(31-23)29-16(5)21(15(4)28-29)17-8-6-14(3)7-9-17/h6-13H,1-5H3
InChIKeyJJJIKOQUFMSGAZ-UHFFFAOYSA-N
MW488.51 g/mol
LogP8.40
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole

4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (PubChem CID 145200628) has the molecular formula C24H23Cl2N3S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
PubChem CID145200628
Molecular FormulaC24H23Cl2N3S2
Molecular Weight488.51 g/mol
Exact Mass487.07
IUPAC Name4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole
SMILESCc1ccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C)cc1
InChIInChI=1S/C24H23Cl2N3S2/c1-13(2)30-23-22(18-10-11-19(25)20(26)12-18)27-24(31-23)29-16(5)21(15(4)28-29)17-8-6-14(3)7-9-17/h6-13H,1-5H3
InChIKeyJJJIKOQUFMSGAZ-UHFFFAOYSA-N
XLogP8.40
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole (CID 145200628) is 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is Cc1ccc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
The InChIKey is JJJIKOQUFMSGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3S2/c1-13(2)30-23-22(18-10-11-19(25)20(26)12-18)27-24(31-23)29-16(5)21(15(4)28-29)17-8-6-14(3)7-9-17/h6-13H,1-5H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole?
4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole has a molecular weight of 488.51 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]-5-propan-2-ylsulfanyl-1,3-thiazole is sourced from PubChem (CID 145200628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).