methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate

C8H13N3O3S — CID 103382712

IUPACmethyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCCO
InChIInChI=1S/C8H13N3O3S/c1-14-8(13)5-6(9)11-15-7(5)10-3-2-4-12/h10,12H,2-4H2,1H3,(H2,9,11)
InChIKeyQKBIWFYGCXRNIV-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.31
Rot. Bonds5

About methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate

methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate (PubChem CID 103382712) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
PubChem CID103382712
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Namemethyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(N)nsc1NCCCO
InChIInChI=1S/C8H13N3O3S/c1-14-8(13)5-6(9)11-15-7(5)10-3-2-4-12/h10,12H,2-4H2,1H3,(H2,9,11)
InChIKeyQKBIWFYGCXRNIV-UHFFFAOYSA-N
XLogP0.31
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
3-amino-5-(3-hydroxypropylamino)-N-methyl-1,2-thiazole-4-carboxamide
CID 103382715
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
3-amino-5-(5-hydroxypentylamino)-N-propan-2-yl-1,2-thiazole-4-carboxamide
CID 107324527
methyl 3-amino-5-(2-phenylethylamino)-1,2-thiazole-4-carboxylate
CID 103382532
methyl 3-amino-5-[[3-oxo-3-(propylamino)propyl]amino]-1,2-thiazole-4-carboxylate
CID 103379325
methyl 3-amino-5-(2,2-difluoroethylamino)-1,2-thiazole-4-carboxylate
CID 103383670
methyl 3-amino-5-(2-cyclohexylethylamino)-1,2-thiazole-4-carboxylate
CID 103383128
methyl 3-amino-5-[[2-(dimethylamino)-2-oxoethyl]amino]-1,2-thiazole-4-carboxylate
CID 103382816
3-amino-5-(3-methoxypropylamino)-1,2-thiazole-4-carboxamide
CID 103382771
methyl 3-amino-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-1,2-thiazole-4-carboxylate
CID 106259044

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate (CID 103382712) is methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate is COC(=O)c1c(N)nsc1NCCCO.
What is the InChIKey of methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is QKBIWFYGCXRNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-14-8(13)5-6(9)11-15-7(5)10-3-2-4-12/h10,12H,2-4H2,1H3,(H2,9,11).
What are the key properties of methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 231.28 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 103382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).