2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid

C26H34N2O3S — CID 143267998

IUPAC2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
SMILESCCCCCCCN(CCCCCSc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C26H34N2O3S/c1-2-3-4-5-11-18-28(26-27-22-15-8-9-16-23(22)31-26)19-12-6-13-20-32-24-17-10-7-14-21(24)25(29)30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H,29,30)
InChIKeyXSFREEJSFKJWGY-UHFFFAOYSA-N
MW454.64 g/mol
LogP7.27
Rot. Bonds15

About 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid

2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid (PubChem CID 143267998) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
PubChem CID143267998
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid
SMILESCCCCCCCN(CCCCCSc1ccccc1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C26H34N2O3S/c1-2-3-4-5-11-18-28(26-27-22-15-8-9-16-23(22)31-26)19-12-6-13-20-32-24-17-10-7-14-21(24)25(29)30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H,29,30)
InChIKeyXSFREEJSFKJWGY-UHFFFAOYSA-N
XLogP7.27
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[1,3-benzoxazol-2-yl(propyl)amino]propoxy]benzoic acid
CID 58678491
3-[4-[1,3-benzoxazol-2-yl(pentyl)amino]butoxy]benzoic acid
CID 58678518
2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
CID 69381787
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
2-[3-[3-[1,3-benzoxazol-2-yl(heptyl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 18766460
(2S)-2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-3-phenylpropanoate
CID 91928423
methyl 2-[4-[2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 56945266
3-[4-[1,3-benzoxazol-2-yl(ethyl)amino]butoxy]benzoic acid
CID 58678534
N'-(1,3-benzoxazol-2-yl)-N'-ethylpropane-1,3-diamine
CID 61034495
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
CID 58964756
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid?
The IUPAC name of 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid (CID 143267998) is 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid?
The canonical SMILES for 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid is CCCCCCCN(CCCCCSc1ccccc1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid?
The InChIKey is XSFREEJSFKJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-2-3-4-5-11-18-28(26-27-22-15-8-9-16-23(22)31-26)19-12-6-13-20-32-24-17-10-7-14-21(24)25(29)30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H,29,30).
What are the key properties of 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid?
2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid has a molecular weight of 454.64 g/mol, XLogP of 7.27, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,3-benzoxazol-2-yl(heptyl)amino]pentylsulfanyl]benzoic acid is sourced from PubChem (CID 143267998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).