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

C16H19NOS2 — CID 65137284

IUPAC2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESCC(C)CSCc1nc(CC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H19NOS2/c1-12(2)9-19-11-16-17-14(10-20-16)8-15(18)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyKPMHXWVGKGKXFW-UHFFFAOYSA-N
MW305.47 g/mol
LogP4.46
Rot. Bonds7

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

2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone (PubChem CID 65137284) has the molecular formula C16H19NOS2 and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone
PubChem CID65137284
Molecular FormulaC16H19NOS2
Molecular Weight305.47 g/mol
Exact Mass305.09
IUPAC Name2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone
SMILESCC(C)CSCc1nc(CC(=O)c2ccccc2)cs1
InChIInChI=1S/C16H19NOS2/c1-12(2)9-19-11-16-17-14(10-20-16)8-15(18)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyKPMHXWVGKGKXFW-UHFFFAOYSA-N
XLogP4.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The IUPAC name of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone (CID 65137284) is 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone is CC(C)CSCc1nc(CC(=O)c2ccccc2)cs1.
What is the InChIKey of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
The InChIKey is KPMHXWVGKGKXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS2/c1-12(2)9-19-11-16-17-14(10-20-16)8-15(18)13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone?
2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone has a molecular weight of 305.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylsulfanylmethyl)-1,3-thiazol-4-yl]-1-phenylethanone is sourced from PubChem (CID 65137284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).