[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate

C17H17N3O3S2 — CID 55818192

IUPAC[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
SMILESCn1cc(-c2nc(COC(=O)c3cccc(CS(C)=O)c3)cs2)cn1
InChIInChI=1S/C17H17N3O3S2/c1-20-8-14(7-18-20)16-19-15(10-24-16)9-23-17(21)13-5-3-4-12(6-13)11-25(2)22/h3-8,10H,9,11H2,1-2H3
InChIKeyVLVNZBBWQAUWHE-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.78
Rot. Bonds6

About [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate

[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate (PubChem CID 55818192) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
PubChem CID55818192
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
SMILESCn1cc(-c2nc(COC(=O)c3cccc(CS(C)=O)c3)cs2)cn1
InChIInChI=1S/C17H17N3O3S2/c1-20-8-14(7-18-20)16-19-15(10-24-16)9-23-17(21)13-5-3-4-12(6-13)11-25(2)22/h3-8,10H,9,11H2,1-2H3
InChIKeyVLVNZBBWQAUWHE-UHFFFAOYSA-N
XLogP2.78
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 46692262
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 55817897
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
CID 122156362
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 7667639
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 55817839
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2-fluoro-5-(methylsulfamoyl)benzoate
CID 55817809
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate (CID 55818192) is [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate is Cn1cc(-c2nc(COC(=O)c3cccc(CS(C)=O)c3)cs2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate?
The InChIKey is VLVNZBBWQAUWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-20-8-14(7-18-20)16-19-15(10-24-16)9-23-17(21)13-5-3-4-12(6-13)11-25(2)22/h3-8,10H,9,11H2,1-2H3.
What are the key properties of [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate?
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate has a molecular weight of 375.48 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55818192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).