methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate

C14H15NO2S2 — CID 80574100

IUPACmethyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CSc2cccc(C)c2)n1
InChIInChI=1S/C14H15NO2S2/c1-10-4-3-5-12(6-10)18-9-13-15-11(8-19-13)7-14(16)17-2/h3-6,8H,7,9H2,1-2H3
InChIKeyHUZQDFOMMNRRFF-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.46
Rot. Bonds5

About methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate (PubChem CID 80574100) has the molecular formula C14H15NO2S2 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
PubChem CID80574100
Molecular FormulaC14H15NO2S2
Molecular Weight293.41 g/mol
Exact Mass293.05
IUPAC Namemethyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(CSc2cccc(C)c2)n1
InChIInChI=1S/C14H15NO2S2/c1-10-4-3-5-12(6-10)18-9-13-15-11(8-19-13)7-14(16)17-2/h3-6,8H,7,9H2,1-2H3
InChIKeyHUZQDFOMMNRRFF-UHFFFAOYSA-N
XLogP3.46
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
methyl 2-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574289
4-methyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 112694962
4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-2-carbohydrazide
CID 63579999
methyl 2-[2-[(3-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 35569810
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
methyl 2-[2-[(2-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 79016822
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66160617
[2-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]methanol
CID 66146896
methyl 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetate
CID 94276829
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate (CID 80574100) is methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(CSc2cccc(C)c2)n1.
What is the InChIKey of methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is HUZQDFOMMNRRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S2/c1-10-4-3-5-12(6-10)18-9-13-15-11(8-19-13)7-14(16)17-2/h3-6,8H,7,9H2,1-2H3.
What are the key properties of methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 293.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).