8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid

C17H21N3O3S — CID 53323224

IUPAC8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
SMILESNc1cccc(-c2csc(NC(=O)CCCCCCC(=O)O)n2)c1
InChIInChI=1S/C17H21N3O3S/c18-13-7-5-6-12(10-13)14-11-24-17(19-14)20-15(21)8-3-1-2-4-9-16(22)23/h5-7,10-11H,1-4,8-9,18H2,(H,22,23)(H,19,20,21)
InChIKeySECJGWLVHSDCNI-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.76
Rot. Bonds9

About 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid

8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid (PubChem CID 53323224) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
PubChem CID53323224
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid
SMILESNc1cccc(-c2csc(NC(=O)CCCCCCC(=O)O)n2)c1
InChIInChI=1S/C17H21N3O3S/c18-13-7-5-6-12(10-13)14-11-24-17(19-14)20-15(21)8-3-1-2-4-9-16(22)23/h5-7,10-11H,1-4,8-9,18H2,(H,22,23)(H,19,20,21)
InChIKeySECJGWLVHSDCNI-UHFFFAOYSA-N
XLogP3.76
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3,3-diphenylpropanamide
CID 28861500
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 28861460
[4-(3-aminophenyl)-1,3-thiazol-2-yl]urea
CID 43551246
[4-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl] N-tert-butylcarbamate;methanol
CID 176652783
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 804919
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-(4-ethylphenoxy)acetamide
CID 28861553
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)octadecanamide
CID 108733431
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 62056845
4-amino-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)butanamide
CID 110460819
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-3,4-difluorobenzamide
CID 28861611
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The IUPAC name of 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid (CID 53323224) is 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The canonical SMILES for 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid is Nc1cccc(-c2csc(NC(=O)CCCCCCC(=O)O)n2)c1.
What is the InChIKey of 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
The InChIKey is SECJGWLVHSDCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c18-13-7-5-6-12(10-13)14-11-24-17(19-14)20-15(21)8-3-1-2-4-9-16(22)23/h5-7,10-11H,1-4,8-9,18H2,(H,22,23)(H,19,20,21).
What are the key properties of 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid?
8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-aminophenyl)-1,3-thiazol-2-yl]amino]-8-oxooctanoic acid is sourced from PubChem (CID 53323224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).