2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole

C17H19N3O2S2 — CID 52783972

IUPAC2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole
SMILESCn1cc(-c2nc(CS(=O)(=O)CCCc3ccccc3)cs2)cn1
InChIInChI=1S/C17H19N3O2S2/c1-20-11-15(10-18-20)17-19-16(12-23-17)13-24(21,22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyFBMDPRGZPGSJCO-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.09
Rot. Bonds7

About 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole

2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole (PubChem CID 52783972) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole
PubChem CID52783972
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole
SMILESCn1cc(-c2nc(CS(=O)(=O)CCCc3ccccc3)cs2)cn1
InChIInChI=1S/C17H19N3O2S2/c1-20-11-15(10-18-20)17-19-16(12-23-17)13-24(21,22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyFBMDPRGZPGSJCO-UHFFFAOYSA-N
XLogP3.09
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole (CID 52783972) is 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole is Cn1cc(-c2nc(CS(=O)(=O)CCCc3ccccc3)cs2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole?
The InChIKey is FBMDPRGZPGSJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-20-11-15(10-18-20)17-19-16(12-23-17)13-24(21,22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9,13H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole?
2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole has a molecular weight of 361.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-4-(3-phenylpropylsulfonylmethyl)-1,3-thiazole is sourced from PubChem (CID 52783972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).