methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate

C13H12BrNO2S2 — CID 115327953

IUPACmethyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(CSc2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrNO2S2/c1-8-12(13(16)17-2)19-11(15-8)7-18-10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3
InChIKeyIUPIZDURUXQRFV-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.29
Rot. Bonds4

About methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 115327953) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID115327953
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Namemethyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(CSc2cccc(Br)c2)nc1C
InChIInChI=1S/C13H12BrNO2S2/c1-8-12(13(16)17-2)19-11(15-8)7-18-10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3
InChIKeyIUPIZDURUXQRFV-UHFFFAOYSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66161603
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
methyl 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 79017484
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
methyl 2-(3-bromophenyl)sulfanyl-4-chloro-1,3-thiazole-5-carboxylate
CID 62803555
N-[[2-[(3-bromophenyl)sulfanylmethyl]-4-ethyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 104841383
ethyl 2-[(3-bromophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 53263587
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
CID 115327961
1-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66160617
4-ethyl-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 113459171
methyl 2-(3-bromophenyl)-4-propyl-1,3-thiazole-5-carboxylate
CID 114374877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 115327953) is methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(CSc2cccc(Br)c2)nc1C.
What is the InChIKey of methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IUPIZDURUXQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c1-8-12(13(16)17-2)19-11(15-8)7-18-10-5-3-4-9(14)6-10/h3-6H,7H2,1-2H3.
What are the key properties of methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 358.28 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)sulfanylmethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115327953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).