methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate

C26H23Cl4N3O2S2 — CID 146433552

IUPACmethyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate
SMILESCCC(C)Sc1sc(-n2nc(C)c(Cc3ccc(Cl)cc3Cl)c2C(=O)OC)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl4N3O2S2/c1-5-13(2)36-25-22(16-7-9-19(28)21(30)11-16)31-26(37-25)33-23(24(34)35-4)18(14(3)32-33)10-15-6-8-17(27)12-20(15)29/h6-9,11-13H,5,10H2,1-4H3
InChIKeyGNXMVSOQCNRUGR-UHFFFAOYSA-N
MW615.44 g/mol
LogP9.19
Rot. Bonds8

About methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate

methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate (PubChem CID 146433552) has the molecular formula C26H23Cl4N3O2S2 and a molecular weight of 615.44 g/mol. Its IUPAC name is methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate
PubChem CID146433552
Molecular FormulaC26H23Cl4N3O2S2
Molecular Weight615.44 g/mol
Exact Mass613.00
IUPAC Namemethyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate
SMILESCCC(C)Sc1sc(-n2nc(C)c(Cc3ccc(Cl)cc3Cl)c2C(=O)OC)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H23Cl4N3O2S2/c1-5-13(2)36-25-22(16-7-9-19(28)21(30)11-16)31-26(37-25)33-23(24(34)35-4)18(14(3)32-33)10-15-6-8-17(27)12-20(15)29/h6-9,11-13H,5,10H2,1-4H3
InChIKeyGNXMVSOQCNRUGR-UHFFFAOYSA-N
XLogP9.19
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.44
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate (CID 146433552) is methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate is CCC(C)Sc1sc(-n2nc(C)c(Cc3ccc(Cl)cc3Cl)c2C(=O)OC)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate?
The InChIKey is GNXMVSOQCNRUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl4N3O2S2/c1-5-13(2)36-25-22(16-7-9-19(28)21(30)11-16)31-26(37-25)33-23(24(34)35-4)18(14(3)32-33)10-15-6-8-17(27)12-20(15)29/h6-9,11-13H,5,10H2,1-4H3.
What are the key properties of methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate?
methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate has a molecular weight of 615.44 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-butan-2-ylsulfanyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-4-[(2,4-dichlorophenyl)methyl]-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 146433552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).