4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole

C20H22N2O3S2 — CID 66823651

IUPAC4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole
SMILESCCc1ccc(C(COc2ccc(C=C3CSC=N3)cc2)S(C)(=O)=O)nc1
InChIInChI=1S/C20H22N2O3S2/c1-3-15-6-9-19(21-11-15)20(27(2,23)24)12-25-18-7-4-16(5-8-18)10-17-13-26-14-22-17/h4-11,14,20H,3,12-13H2,1-2H3
InChIKeyHKDFEFHNDPTPTF-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.92
Rot. Bonds7

About 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole

4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole (PubChem CID 66823651) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole
PubChem CID66823651
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole
SMILESCCc1ccc(C(COc2ccc(C=C3CSC=N3)cc2)S(C)(=O)=O)nc1
InChIInChI=1S/C20H22N2O3S2/c1-3-15-6-9-19(21-11-15)20(27(2,23)24)12-25-18-7-4-16(5-8-18)10-17-13-26-14-22-17/h4-11,14,20H,3,12-13H2,1-2H3
InChIKeyHKDFEFHNDPTPTF-UHFFFAOYSA-N
XLogP3.92
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole?
The IUPAC name of 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole (CID 66823651) is 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole?
The canonical SMILES for 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole is CCc1ccc(C(COc2ccc(C=C3CSC=N3)cc2)S(C)(=O)=O)nc1.
What is the InChIKey of 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole?
The InChIKey is HKDFEFHNDPTPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-3-15-6-9-19(21-11-15)20(27(2,23)24)12-25-18-7-4-16(5-8-18)10-17-13-26-14-22-17/h4-11,14,20H,3,12-13H2,1-2H3.
What are the key properties of 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole?
4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole has a molecular weight of 402.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(5-ethyl-2-pyridinyl)-2-methylsulfonylethoxy]phenyl]methylidene]-1,3-thiazole is sourced from PubChem (CID 66823651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).