2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone

C15H15NOS3 — CID 79966451

IUPAC2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESO=C(Cc1csc(C2CSCCS2)n1)c1ccccc1
InChIInChI=1S/C15H15NOS3/c17-13(11-4-2-1-3-5-11)8-12-9-20-15(16-12)14-10-18-6-7-19-14/h1-5,9,14H,6-8,10H2
InChIKeyZPTZWTAECCXJCD-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.09
Rot. Bonds4

About 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone

2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone (PubChem CID 79966451) has the molecular formula C15H15NOS3 and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
PubChem CID79966451
Molecular FormulaC15H15NOS3
Molecular Weight321.49 g/mol
Exact Mass321.03
IUPAC Name2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESO=C(Cc1csc(C2CSCCS2)n1)c1ccccc1
InChIInChI=1S/C15H15NOS3/c17-13(11-4-2-1-3-5-11)8-12-9-20-15(16-12)14-10-18-6-7-19-14/h1-5,9,14H,6-8,10H2
InChIKeyZPTZWTAECCXJCD-UHFFFAOYSA-N
XLogP4.09
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone (CID 79966451) is 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone is O=C(Cc1csc(C2CSCCS2)n1)c1ccccc1.
What is the InChIKey of 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone?
The InChIKey is ZPTZWTAECCXJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS3/c17-13(11-4-2-1-3-5-11)8-12-9-20-15(16-12)14-10-18-6-7-19-14/h1-5,9,14H,6-8,10H2.
What are the key properties of 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone?
2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone has a molecular weight of 321.49 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,4-dithian-2-yl)-1,3-thiazol-4-yl]-1-phenylethanone is sourced from PubChem (CID 79966451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).