7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid

C18H24N2O3S — CID 155000524

IUPAC7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nc(NSc2cccc(CCCCCCC(=O)O)c2)oc1C
InChIInChI=1S/C18H24N2O3S/c1-13-14(2)23-18(19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIMNKKFCEKZWROP-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.99
Rot. Bonds10

About 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid

7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid (PubChem CID 155000524) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
PubChem CID155000524
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nc(NSc2cccc(CCCCCCC(=O)O)c2)oc1C
InChIInChI=1S/C18H24N2O3S/c1-13-14(2)23-18(19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyIMNKKFCEKZWROP-UHFFFAOYSA-N
XLogP4.99
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000525
7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
CID 134260981
7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
CID 134260962
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
10-naphthalen-2-yldecanoic acid
CID 21478009
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
15-phenylpentadecanoic acid
CID 2737151
15-(3-methylphenyl)pentadec-5-enoic acid
CID 54509091
6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol
CID 142285159
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
CID 163246691

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid?
The IUPAC name of 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid (CID 155000524) is 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid is Cc1nc(NSc2cccc(CCCCCCC(=O)O)c2)oc1C.
What is the InChIKey of 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid?
The InChIKey is IMNKKFCEKZWROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-13-14(2)23-18(19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12H,3-6,8,11H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid?
7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid has a molecular weight of 348.47 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid is sourced from PubChem (CID 155000524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).