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

C10H13N3O2S2 — CID 106434242

IUPACmethyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
SMILESC#CCSCCNc1snc(N)c1C(=O)OC
InChIInChI=1S/C10H13N3O2S2/c1-3-5-16-6-4-12-9-7(10(14)15-2)8(11)13-17-9/h1,12H,4-6H2,2H3,(H2,11,13)
InChIKeyMGDBHMVQFJIPMM-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.29
Rot. Bonds6

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

methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate (PubChem CID 106434242) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
PubChem CID106434242
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Namemethyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate
SMILESC#CCSCCNc1snc(N)c1C(=O)OC
InChIInChI=1S/C10H13N3O2S2/c1-3-5-16-6-4-12-9-7(10(14)15-2)8(11)13-17-9/h1,12H,4-6H2,2H3,(H2,11,13)
InChIKeyMGDBHMVQFJIPMM-UHFFFAOYSA-N
XLogP1.29
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(3-hydroxypropylamino)-1,2-thiazole-4-carboxylate
CID 103382712
methyl 3-amino-5-(3-methylbutylamino)-1,2-thiazole-4-carboxylate
CID 103382480
methyl 3-amino-5-[2-(dimethylamino)ethylamino]-1,2-thiazole-4-carboxylate
CID 103382318
methyl 3-amino-5-(octylamino)-1,2-thiazole-4-carboxylate
CID 103383798
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
methyl 3-amino-5-[(1-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carboxylate
CID 103378868
4-(4-methyl-1,3-thiazol-2-yl)-5-N-(2-prop-2-ynylsulfanylethyl)-1,2-thiazole-3,5-diamine
CID 106434248
ethyl 5-(2-prop-2-ynylsulfanylethylamino)-1,3-thiazole-4-carboxylate
CID 114188234

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate (CID 106434242) is methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate is C#CCSCCNc1snc(N)c1C(=O)OC.
What is the InChIKey of methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is MGDBHMVQFJIPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-3-5-16-6-4-12-9-7(10(14)15-2)8(11)13-17-9/h1,12H,4-6H2,2H3,(H2,11,13).
What are the key properties of methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate?
methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 271.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(2-prop-2-ynylsulfanylethylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 106434242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).