2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C13H12BrNO3S2 — CID 60708887

IUPAC2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Br)cc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H12BrNO3S2/c1-18-11-3-2-9(14)4-8(11)6-19-13-15-10(7-20-13)5-12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyFRVIPWMHQAIWJC-UHFFFAOYSA-N
MW374.28 g/mol
LogP3.83
Rot. Bonds6

About 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 60708887) has the molecular formula C13H12BrNO3S2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID60708887
Molecular FormulaC13H12BrNO3S2
Molecular Weight374.28 g/mol
Exact Mass372.94
IUPAC Name2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1ccc(Br)cc1CSc1nc(CC(=O)O)cs1
InChIInChI=1S/C13H12BrNO3S2/c1-18-11-3-2-9(14)4-8(11)6-19-13-15-10(7-20-13)5-12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyFRVIPWMHQAIWJC-UHFFFAOYSA-N
XLogP3.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 104796019
4-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139067
2-[2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 82892448
2-[2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545579
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 16900107
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-5-ethylsulfanyl-1,3,4-thiadiazole
CID 47115897
4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115382068
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 16900065
2-[2-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60708925
2-[2-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 79240903
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 66359979
2-[2-[(3-methoxycarbonylfuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
CID 60713045

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 60708887) is 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is COc1ccc(Br)cc1CSc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FRVIPWMHQAIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S2/c1-18-11-3-2-9(14)4-8(11)6-19-13-15-10(7-20-13)5-12(16)17/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 374.28 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 60708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).