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

C13H12BrNO2S2 — CID 113298431

IUPAC4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2cc(Br)ccc2C(=O)O)sc1C
InChIInChI=1S/C13H12BrNO2S2/c1-7-8(2)19-12(15-7)6-18-11-5-9(14)3-4-10(11)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyXAMBOPJVVBBIIN-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.51
Rot. Bonds4

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

4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid (PubChem CID 113298431) has the molecular formula C13H12BrNO2S2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
PubChem CID113298431
Molecular FormulaC13H12BrNO2S2
Molecular Weight358.28 g/mol
Exact Mass356.95
IUPAC Name4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid
SMILESCc1nc(CSc2cc(Br)ccc2C(=O)O)sc1C
InChIInChI=1S/C13H12BrNO2S2/c1-7-8(2)19-12(15-7)6-18-11-5-9(14)3-4-10(11)13(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKeyXAMBOPJVVBBIIN-UHFFFAOYSA-N
XLogP4.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115381742
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
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4-bromo-2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]benzoic acid
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4-bromo-2-[(6-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113298374
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
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1-[4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]phenyl]ethanone
CID 113265047
4-bromo-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 115381971
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
CID 115381966
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid (CID 113298431) is 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid is Cc1nc(CSc2cc(Br)ccc2C(=O)O)sc1C.
What is the InChIKey of 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid?
The InChIKey is XAMBOPJVVBBIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S2/c1-7-8(2)19-12(15-7)6-18-11-5-9(14)3-4-10(11)13(16)17/h3-5H,6H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid?
4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid has a molecular weight of 358.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 113298431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).