2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone

C14H15NOS2 — CID 126832961

IUPAC2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
SMILESCc1ncsc1CCSCC(=O)c1ccccc1
InChIInChI=1S/C14H15NOS2/c1-11-14(18-10-15-11)7-8-17-9-13(16)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyMOADUXYJYNYHNF-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.61
Rot. Bonds6

About 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone

2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone (PubChem CID 126832961) has the molecular formula C14H15NOS2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
PubChem CID126832961
Molecular FormulaC14H15NOS2
Molecular Weight277.41 g/mol
Exact Mass277.06
IUPAC Name2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone
SMILESCc1ncsc1CCSCC(=O)c1ccccc1
InChIInChI=1S/C14H15NOS2/c1-11-14(18-10-15-11)7-8-17-9-13(16)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3
InChIKeyMOADUXYJYNYHNF-UHFFFAOYSA-N
XLogP3.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]-1-phenylbutan-1-one
CID 62030778
(2S)-2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 107773421
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]propanoic acid
CID 62069952
2-amino-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]butanoic acid
CID 62069953
6-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 55035291
2-(aminomethyl)-4-(4-methyl-1,3-thiazol-5-yl)-2-phenylbutanoic acid
CID 106489403
4-methyl-5-[2-(3-pyridin-1-ium-1-ylpropylsulfanyl)ethyl]-1,3-thiazole
CID 164942754
4-methyl-5-[2-(2-pyrazol-1-ylethylsulfanyl)ethyl]-1,3-thiazole
CID 154754341
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
2-ethylsulfanyl-1-phenylethanone
CID 2776060
4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclopropane-1-carboxylic acid
CID 66025958

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone?
The IUPAC name of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone (CID 126832961) is 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone is Cc1ncsc1CCSCC(=O)c1ccccc1.
What is the InChIKey of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone?
The InChIKey is MOADUXYJYNYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS2/c1-11-14(18-10-15-11)7-8-17-9-13(16)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3.
What are the key properties of 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone?
2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone has a molecular weight of 277.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-1-phenylethanone is sourced from PubChem (CID 126832961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).