2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C19H24N2O3S2 — CID 87420205

IUPAC2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESC=C(CCCCc1ccc(OCC)cc1)Nc1ncc(SCC(=O)O)s1
InChIInChI=1S/C19H24N2O3S2/c1-3-24-16-10-8-15(9-11-16)7-5-4-6-14(2)21-19-20-12-18(26-19)25-13-17(22)23/h8-12H,2-7,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyZWGRNPGRNTZMLD-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.06
Rot. Bonds12

About 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 87420205) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID87420205
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESC=C(CCCCc1ccc(OCC)cc1)Nc1ncc(SCC(=O)O)s1
InChIInChI=1S/C19H24N2O3S2/c1-3-24-16-10-8-15(9-11-16)7-5-4-6-14(2)21-19-20-12-18(26-19)25-13-17(22)23/h8-12H,2-7,13H2,1H3,(H,20,21)(H,22,23)
InChIKeyZWGRNPGRNTZMLD-UHFFFAOYSA-N
XLogP5.06
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic 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

2-[[2-[6-(4-fluorophenyl)hexanoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 87420406
3-(4-ethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 47378490
2-[[2-[[(4-methoxycyclohexyl)-(3-phenylpropyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 57481414
2-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 143719893
2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 163784177
3-(4-ethoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 19229524
5-(4-ethoxyphenyl)-N-methylpentanehydrazide
CID 116845228
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
CID 82224413
4-(4-ethoxyphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 3343017
N-(5-benzylsulfanyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 88549047
2-[[2-[[(E)-1-[(4-methylcyclohexyl)-[3-[4-(trifluoromethoxy)phenoxy]propyl]amino]prop-1-enyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 163479849
3-(4-ethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19226109

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 87420205) is 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is C=C(CCCCc1ccc(OCC)cc1)Nc1ncc(SCC(=O)O)s1.
What is the InChIKey of 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is ZWGRNPGRNTZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-3-24-16-10-8-15(9-11-16)7-5-4-6-14(2)21-19-20-12-18(26-19)25-13-17(22)23/h8-12H,2-7,13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 392.55 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(4-ethoxyphenyl)hex-1-en-2-ylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87420205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).