9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid

C16H20BrNO3S — CID 146283564

IUPAC9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cc(Br)c2oc(=S)[nH]c2c1
InChIInChI=1S/C16H20BrNO3S/c17-12-9-11(10-13-15(12)21-16(22)18-13)7-5-3-1-2-4-6-8-14(19)20/h9-10H,1-8H2,(H,18,22)(H,19,20)
InChIKeyMJFQXZAQNFJVIP-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.61
Rot. Bonds9

About 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid

9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid (PubChem CID 146283564) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid.

Molecular Properties

Compound Name9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid
PubChem CID146283564
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid
SMILESO=C(O)CCCCCCCCc1cc(Br)c2oc(=S)[nH]c2c1
InChIInChI=1S/C16H20BrNO3S/c17-12-9-11(10-13-15(12)21-16(22)18-13)7-5-3-1-2-4-6-8-14(19)20/h9-10H,1-8H2,(H,18,22)(H,19,20)
InChIKeyMJFQXZAQNFJVIP-UHFFFAOYSA-N
XLogP5.61
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
15-phenylpentadecanoic acid
CID 2737151
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
5-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pentanoic acid
CID 22759402
8-(3,5-difluoro-4-hydroxyphenyl)octanoic acid
CID 70316080
4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
6-(4-fluorophenyl)hexanoic acid
CID 14739735
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
4-(3-bromo-1H-indol-6-yl)butanoic acid
CID 115006422
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541

Frequently Asked Questions

What is the IUPAC name of 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid?
The IUPAC name of 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid (CID 146283564) is 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid.
What is the SMILES notation for 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid?
The canonical SMILES for 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid is O=C(O)CCCCCCCCc1cc(Br)c2oc(=S)[nH]c2c1.
What is the InChIKey of 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid?
The InChIKey is MJFQXZAQNFJVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c17-12-9-11(10-13-15(12)21-16(22)18-13)7-5-3-1-2-4-6-8-14(19)20/h9-10H,1-8H2,(H,18,22)(H,19,20).
What are the key properties of 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid?
9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid has a molecular weight of 386.31 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7-bromo-2-sulfanylidene-3H-1,3-benzoxazol-5-yl)nonanoic acid is sourced from PubChem (CID 146283564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).