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

C18H24N2O2S2 — CID 155000525

IUPAC7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nc(C)c(NSc2cccc(CCCCCCC(=O)O)c2)s1
InChIInChI=1S/C18H24N2O2S2/c1-13-18(23-14(2)19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,21,22)
InChIKeyYOILSFRFMYADKK-UHFFFAOYSA-N
MW364.54 g/mol
LogP5.46
Rot. Bonds10

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

7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid (PubChem CID 155000525) has the molecular formula C18H24N2O2S2 and a molecular weight of 364.54 g/mol. Its IUPAC name is 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
PubChem CID155000525
Molecular FormulaC18H24N2O2S2
Molecular Weight364.54 g/mol
Exact Mass364.13
IUPAC Name7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid
SMILESCc1nc(C)c(NSc2cccc(CCCCCCC(=O)O)c2)s1
InChIInChI=1S/C18H24N2O2S2/c1-13-18(23-14(2)19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,21,22)
InChIKeyYOILSFRFMYADKK-UHFFFAOYSA-N
XLogP5.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 55.46
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-[(4,5-dimethyl-1,3-oxazol-2-yl)amino]sulfanylphenyl]heptanoic acid
CID 155000524
7-[3-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]sulfanylphenyl]heptanoic acid
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7-[3-(3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylamino)sulfanylphenyl]heptanoic acid
CID 134260962
7-[3-(hydroxymethyl)phenyl]heptanoic acid
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15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
6-[3-(2,4,6-trimethylanilino)sulfanylphenyl]hexan-1-ol
CID 142285159
10-(6-methyl-2-pyridinyl)decanoic acid
CID 151281949
3-[3-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenyl]propanoic acid
CID 120538137
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
CID 163246691
20-(4-phenylsulfanylphenyl)icosanoic acid
CID 173410198

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid?
The IUPAC name of 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid (CID 155000525) is 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid.
What is the SMILES notation for 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid?
The canonical SMILES for 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid is Cc1nc(C)c(NSc2cccc(CCCCCCC(=O)O)c2)s1.
What is the InChIKey of 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid?
The InChIKey is YOILSFRFMYADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S2/c1-13-18(23-14(2)19-13)20-24-16-10-7-9-15(12-16)8-5-3-4-6-11-17(21)22/h7,9-10,12,20H,3-6,8,11H2,1-2H3,(H,21,22).
What are the key properties of 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid?
7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid has a molecular weight of 364.54 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)amino]sulfanylphenyl]heptanoic acid is sourced from PubChem (CID 155000525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).