ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate

C12H17N5O2S — CID 103382747

IUPACethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCCn1ccnc1
InChIInChI=1S/C12H17N5O2S/c1-2-19-12(18)9-10(13)16-20-11(9)15-4-3-6-17-7-5-14-8-17/h5,7-8,15H,2-4,6H2,1H3,(H2,13,16)
InChIKeySEFIEMWULNKFID-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.60
Rot. Bonds7

About ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate

ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103382747) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
PubChem CID103382747
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Nameethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1NCCCn1ccnc1
InChIInChI=1S/C12H17N5O2S/c1-2-19-12(18)9-10(13)16-20-11(9)15-4-3-6-17-7-5-14-8-17/h5,7-8,15H,2-4,6H2,1H3,(H2,13,16)
InChIKeySEFIEMWULNKFID-UHFFFAOYSA-N
XLogP1.60
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-ethylsulfonyl-5-N-(4-imidazol-1-ylbutyl)-1,2-thiazole-3,5-diamine
CID 103360335
5-N-(3-imidazol-1-ylpropyl)-4-methylsulfonyl-1,2-thiazole-3,5-diamine
CID 103382745
5-N-(4-imidazol-1-ylbutyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103360334
5-N-(3-imidazol-1-ylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1,2-thiazole-3,5-diamine
CID 103382750
5-N-(2-imidazol-1-ylethyl)-4-methyl-1,2-thiazole-3,5-diamine
CID 103359501
ethyl 3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carboxylate
CID 103384598
ethyl 3-amino-5-[2-(azepan-1-yl)ethylamino]-1,2-thiazole-4-carboxylate
CID 103378467
ethyl 3-amino-5-(3-cyclopentylpropylamino)-1,2-thiazole-4-carboxylate
CID 106015648
ethyl 3-amino-5-[[2-(diethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103384165
ethyl 3-amino-5-(2-phenoxyethylamino)-1,2-thiazole-4-carboxylate
CID 103379207
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate (CID 103382747) is ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1NCCCn1ccnc1.
What is the InChIKey of ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is SEFIEMWULNKFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-2-19-12(18)9-10(13)16-20-11(9)15-4-3-6-17-7-5-14-8-17/h5,7-8,15H,2-4,6H2,1H3,(H2,13,16).
What are the key properties of ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 295.37 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(3-imidazol-1-ylpropylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).