2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid

C23H38N2O3S — CID 173274566

IUPAC2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=CCCCCCCC/C=C/CCCCCCCCNc1nc(CC(=O)O)cs1
InChIInChI=1S/C23H38N2O3S/c26-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-23-25-21(20-29-23)19-22(27)28/h1-2,18,20H,3-17,19H2,(H,24,25)(H,27,28)/b2-1+
InChIKeyNXNOGKAPYYNCSH-OWOJBTEDSA-N
MW422.64 g/mol
LogP6.40
Rot. Bonds20

About 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 173274566) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID173274566
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC Name2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=CCCCCCCC/C=C/CCCCCCCCNc1nc(CC(=O)O)cs1
InChIInChI=1S/C23H38N2O3S/c26-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-23-25-21(20-29-23)19-22(27)28/h1-2,18,20H,3-17,19H2,(H,24,25)(H,27,28)/b2-1+
InChIKeyNXNOGKAPYYNCSH-OWOJBTEDSA-N
XLogP6.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
CID 80573782
2-[2-(3-morpholin-4-ylpropylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575536
6-[(4-ethyl-1,3-thiazol-2-yl)amino]hexan-1-ol
CID 103918134
2-[(4-ethyl-1,3-thiazol-2-yl)amino]acetic acid
CID 62960794
2-[2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106411492
4-[(4-ethyl-1,3-thiazol-2-yl)amino]butan-1-ol
CID 106842633
2-[2-(methylsulfamoylamino)-1,3-thiazol-4-yl]acetic acid
CID 114805146
2-[2-(cyclopentylmethylamino)-1,3-thiazol-4-yl]acetic acid
CID 80574969

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 173274566) is 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid is O=CCCCCCCC/C=C/CCCCCCCCNc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is NXNOGKAPYYNCSH-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H38N2O3S/c26-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-23-25-21(20-29-23)19-22(27)28/h1-2,18,20H,3-17,19H2,(H,24,25)(H,27,28)/b2-1+.
What are the key properties of 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 422.64 g/mol, XLogP of 6.40, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-18-oxooctadec-9-enyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 173274566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).