methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate

C16H19NO2S2 — CID 2798600

IUPACmethyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc(C)cc2C)cs1
InChIInChI=1S/C16H19NO2S2/c1-11-4-5-13(12(2)8-11)14-9-21-15(17-14)6-7-20-10-16(18)19-3/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGJBBRTXGXPZWNI-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.88
Rot. Bonds6

About methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate

methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate (PubChem CID 2798600) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
PubChem CID2798600
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate
SMILESCOC(=O)CSCCc1nc(-c2ccc(C)cc2C)cs1
InChIInChI=1S/C16H19NO2S2/c1-11-4-5-13(12(2)8-11)14-9-21-15(17-14)6-7-20-10-16(18)19-3/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGJBBRTXGXPZWNI-UHFFFAOYSA-N
XLogP3.88
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)-2-(methoxymethyl)-1,3-thiazole
CID 116969941
1-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropan-2-amine
CID 116964953
2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 8963723
methyl 2-[2-[4-[4-carbamoyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrrol-2-yl]-1,3-thiazol-2-yl]ethylsulfanyl]acetate
CID 4597271
4-(2,4-dimethylphenyl)-2-methoxy-1,3-thiazole
CID 116967726
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
3-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine
CID 116965093
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 3623257
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147
O-[2-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]ethyl]hydroxylamine
CID 39351081
[1-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclopropyl]methanol
CID 116966908
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 3627689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate (CID 2798600) is methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate is COC(=O)CSCCc1nc(-c2ccc(C)cc2C)cs1.
What is the InChIKey of methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
The InChIKey is GJBBRTXGXPZWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-11-4-5-13(12(2)8-11)14-9-21-15(17-14)6-7-20-10-16(18)19-3/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate?
methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate has a molecular weight of 321.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylsulfanyl]acetate is sourced from PubChem (CID 2798600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).