ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate

C9H14N4O4S — CID 106174655

IUPACethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC(O)C(N)=O
InChIInChI=1S/C9H14N4O4S/c1-2-17-9(16)5-6(10)13-18-8(5)12-3-4(14)7(11)15/h4,12,14H,2-3H2,1H3,(H2,10,13)(H2,11,15)
InChIKeyAEYQIYXRFWZWDE-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.84
Rot. Bonds6

About ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate (PubChem CID 106174655) has the molecular formula C9H14N4O4S and a molecular weight of 274.30 g/mol. Its IUPAC name is ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
PubChem CID106174655
Molecular FormulaC9H14N4O4S
Molecular Weight274.30 g/mol
Exact Mass274.07
IUPAC Nameethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCC(O)C(N)=O
InChIInChI=1S/C9H14N4O4S/c1-2-17-9(16)5-6(10)13-18-8(5)12-3-4(14)7(11)15/h4,12,14H,2-3H2,1H3,(H2,10,13)(H2,11,15)
InChIKeyAEYQIYXRFWZWDE-UHFFFAOYSA-N
XLogP-0.84
TPSA140.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-amino-5-(ethylamino)-1,2-thiazole-4-carboxylate
CID 14171364
3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 106174673
ethyl 3-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1,2-thiazole-4-carboxylate
CID 103383657
ethyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259004
ethyl 3-amino-5-[[2-(diethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103384165
ethyl 3-amino-5-[[3-(2-methylpropylamino)-3-oxopropyl]amino]-1,2-thiazole-4-carboxylate
CID 103384111
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
3-amino-5-(2-hydroxypropylamino)-1,2-thiazole-4-carboxamide
CID 103382889
3-[[3-amino-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazol-5-yl]amino]-2-hydroxypropanamide
CID 106174670
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
3-[(3-amino-4-cyclopropyl-1,2-thiazol-5-yl)amino]-2-hydroxypropanamide
CID 106174674
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate (CID 106174655) is ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCC(O)C(N)=O.
What is the InChIKey of ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate?
The InChIKey is AEYQIYXRFWZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4S/c1-2-17-9(16)5-6(10)13-18-8(5)12-3-4(14)7(11)15/h4,12,14H,2-3H2,1H3,(H2,10,13)(H2,11,15).
What are the key properties of ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate has a molecular weight of 274.30 g/mol, XLogP of -0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 106174655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).