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

C10H16N2O4S — CID 155592482

IUPACmethyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCCC(O)CO)n1
InChIInChI=1S/C10H16N2O4S/c1-16-9(15)8-6-17-10(12-8)11-4-2-3-7(14)5-13/h6-7,13-14H,2-5H2,1H3,(H,11,12)
InChIKeyFMSMUBNHEKADBI-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.47
Rot. Bonds7

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

methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate (PubChem CID 155592482) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate
PubChem CID155592482
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Namemethyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCCC(O)CO)n1
InChIInChI=1S/C10H16N2O4S/c1-16-9(15)8-6-17-10(12-8)11-4-2-3-7(14)5-13/h6-7,13-14H,2-5H2,1H3,(H,11,12)
InChIKeyFMSMUBNHEKADBI-UHFFFAOYSA-N
XLogP0.47
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.47
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 2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106006432
methyl 2-[3-(2-methoxyethoxy)propylamino]-1,3-thiazole-4-carboxylate
CID 114098751
methyl 2-[2-(methanesulfonamido)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423580
methyl 2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-4-carboxylate
CID 113306717
methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
CID 115424261
methyl 2-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103466455
methyl 2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-1,3-thiazole-4-carboxylate
CID 113307080
methyl 2-[[3-(cyclopropylamino)-3-oxopropyl]amino]-1,3-thiazole-4-carboxylate
CID 115424823
ethyl 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 78907467
methyl 2-[2-(5-chlorothiophen-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 114140236
methyl 2-(1,3-thiazol-2-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115423892
ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044654

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate (CID 155592482) is methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCCCC(O)CO)n1.
What is the InChIKey of methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is FMSMUBNHEKADBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-16-9(15)8-6-17-10(12-8)11-4-2-3-7(14)5-13/h6-7,13-14H,2-5H2,1H3,(H,11,12).
What are the key properties of methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dihydroxypentylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).