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

C14H14BrNO2S2 — CID 107039787

IUPACmethyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(CSc2ccccc2Br)n1
InChIInChI=1S/C14H14BrNO2S2/c1-18-14(17)7-6-10-8-20-13(16-10)9-19-12-5-3-2-4-11(12)15/h2-5,8H,6-7,9H2,1H3
InChIKeyZFHCDOSBXSPPRQ-UHFFFAOYSA-N
MW372.31 g/mol
LogP4.30
Rot. Bonds6

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

methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate (PubChem CID 107039787) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
PubChem CID107039787
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Namemethyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(CSc2ccccc2Br)n1
InChIInChI=1S/C14H14BrNO2S2/c1-18-14(17)7-6-10-8-20-13(16-10)9-19-12-5-3-2-4-11(12)15/h2-5,8H,6-7,9H2,1H3
InChIKeyZFHCDOSBXSPPRQ-UHFFFAOYSA-N
XLogP4.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66142930
2-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66145276
2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142867
methyl 3-[2-(2-aminoethyl)-1,3-thiazol-4-yl]propanoate
CID 94256912
methyl 3-[2-(2-methoxyethyl)-1,3-thiazol-4-yl]propanoate
CID 107039799
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
methyl 3-[2-(1H-benzimidazol-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
CID 107039676
methyl 3-[2-(3-bromo-2-methylanilino)-1,3-thiazol-4-yl]propanoate
CID 107638494
methyl 3-[2-(benzylamino)-1,3-thiazol-4-yl]propanoate
CID 107039874
methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate
CID 107039684
methyl 3-[2-(dimethylamino)-1,3-thiazol-4-yl]propanoate
CID 107039652

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate (CID 107039787) is methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(CSc2ccccc2Br)n1.
What is the InChIKey of methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
The InChIKey is ZFHCDOSBXSPPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c1-18-14(17)7-6-10-8-20-13(16-10)9-19-12-5-3-2-4-11(12)15/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate has a molecular weight of 372.31 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).