2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole

C13H17NOS — CID 3040933

IUPAC2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCOc1ccc(CC2=NC(C)(C)CS2)cc1
InChIInChI=1S/C13H17NOS/c1-13(2)9-16-12(14-13)8-10-4-6-11(15-3)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyFRIOUPLKRFSKQQ-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.16
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole

2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole (PubChem CID 3040933) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole
PubChem CID3040933
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole
SMILESCOc1ccc(CC2=NC(C)(C)CS2)cc1
InChIInChI=1S/C13H17NOS/c1-13(2)9-16-12(14-13)8-10-4-6-11(15-3)7-5-10/h4-7H,8-9H2,1-3H3
InChIKeyFRIOUPLKRFSKQQ-UHFFFAOYSA-N
XLogP3.16
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole (CID 3040933) is 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole is COc1ccc(CC2=NC(C)(C)CS2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole?
The InChIKey is FRIOUPLKRFSKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2)9-16-12(14-13)8-10-4-6-11(15-3)7-5-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole?
2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole has a molecular weight of 235.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole is sourced from PubChem (CID 3040933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).