[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate

C21H36N4O3S — CID 139662591

IUPAC[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ON=C(C(N)=O)c1csc(N)n1
InChIInChI=1S/C21H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)28-25-19(20(22)27)17-16-29-21(23)24-17/h16H,2-15H2,1H3,(H2,22,27)(H2,23,24)
InChIKeyFZHHWRZXNGEZGI-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.94
Rot. Bonds17

About [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate

[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate (PubChem CID 139662591) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate.

Molecular Properties

Compound Name[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
PubChem CID139662591
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)ON=C(C(N)=O)c1csc(N)n1
InChIInChI=1S/C21H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)28-25-19(20(22)27)17-16-29-21(23)24-17/h16H,2-15H2,1H3,(H2,22,27)(H2,23,24)
InChIKeyFZHHWRZXNGEZGI-UHFFFAOYSA-N
XLogP4.94
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate 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-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
CID 56631169
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 53423102
1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
CID 102530242
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino] propanoate
CID 139712776
[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] butanoate
CID 173341288
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-pentoxyiminoacetate
CID 12766140
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-amino-N,N-dipentyl-1,3-thiazole-4-carboxamide
CID 62788074
1-(2-amino-1,3-thiazol-4-yl)butan-1-one
CID 13040576
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410

Frequently Asked Questions

What is the IUPAC name of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate?
The IUPAC name of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate (CID 139662591) is [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate.
What is the SMILES notation for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate?
The canonical SMILES for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate is CCCCCCCCCCCCCCCC(=O)ON=C(C(N)=O)c1csc(N)n1.
What is the InChIKey of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate?
The InChIKey is FZHHWRZXNGEZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(26)28-25-19(20(22)27)17-16-29-21(23)24-17/h16H,2-15H2,1H3,(H2,22,27)(H2,23,24).
What are the key properties of [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate?
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate has a molecular weight of 424.61 g/mol, XLogP of 4.94, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate is sourced from PubChem (CID 139662591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).