2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid

C15H10BrNO3S — CID 115381966

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1nc2ccccc2o1
InChIInChI=1S/C15H10BrNO3S/c16-9-5-6-10(15(18)19)13(7-9)21-8-14-17-11-3-1-2-4-12(11)20-14/h1-7H,8H2,(H,18,19)
InChIKeyKXPOWBXEDNLTDQ-UHFFFAOYSA-N
MW364.22 g/mol
LogP4.58
Rot. Bonds4

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid (PubChem CID 115381966) has the molecular formula C15H10BrNO3S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
PubChem CID115381966
Molecular FormulaC15H10BrNO3S
Molecular Weight364.22 g/mol
Exact Mass362.96
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCc1nc2ccccc2o1
InChIInChI=1S/C15H10BrNO3S/c16-9-5-6-10(15(18)19)13(7-9)21-8-14-17-11-3-1-2-4-12(11)20-14/h1-7H,8H2,(H,18,19)
InChIKeyKXPOWBXEDNLTDQ-UHFFFAOYSA-N
XLogP4.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
6-(1,3-benzoxazol-2-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61304753
4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
4-bromo-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 115382060
2-[4-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]acetic acid
CID 64929354
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
CID 69381787
4-bromo-2-[(2-chloro-3-fluorophenyl)methylsulfanyl]benzoic acid
CID 115982651
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid (CID 115381966) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid is O=C(O)c1ccc(Br)cc1SCc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid?
The InChIKey is KXPOWBXEDNLTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3S/c16-9-5-6-10(15(18)19)13(7-9)21-8-14-17-11-3-1-2-4-12(11)20-14/h1-7H,8H2,(H,18,19).
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-4-bromobenzoic acid is sourced from PubChem (CID 115381966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).