ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate

C15H16BrNO2S2 — CID 103485341

IUPACethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C15H16BrNO2S2/c1-2-19-15(18)7-6-12-9-21-14(17-12)10-20-13-5-3-4-11(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3
InChIKeyDSYHRERMLGBTJC-UHFFFAOYSA-N
MW386.34 g/mol
LogP4.69
Rot. Bonds7

About ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 103485341) has the molecular formula C15H16BrNO2S2 and a molecular weight of 386.34 g/mol. Its IUPAC name is ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
PubChem CID103485341
Molecular FormulaC15H16BrNO2S2
Molecular Weight386.34 g/mol
Exact Mass384.98
IUPAC Nameethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(CSc2cccc(Br)c2)n1
InChIInChI=1S/C15H16BrNO2S2/c1-2-19-15(18)7-6-12-9-21-14(17-12)10-20-13-5-3-4-11(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3
InChIKeyDSYHRERMLGBTJC-UHFFFAOYSA-N
XLogP4.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66159845
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66160617
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
methyl 2-[2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazol-4-yl]acetate
CID 80574100
ethyl 3-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485447
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 103485505
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 107039787
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
ethyl 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485198
1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66161603
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate (CID 103485341) is ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(CSc2cccc(Br)c2)n1.
What is the InChIKey of ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is DSYHRERMLGBTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S2/c1-2-19-15(18)7-6-12-9-21-14(17-12)10-20-13-5-3-4-11(16)8-13/h3-5,8-9H,2,6-7,10H2,1H3.
What are the key properties of ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 386.34 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).