methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate

C9H13N3O3S2 — CID 63581402

IUPACmethyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(C(=O)NN)n1
InChIInChI=1S/C9H13N3O3S2/c1-15-7(13)2-3-16-4-6-5-17-9(11-6)8(14)12-10/h5H,2-4,10H2,1H3,(H,12,14)
InChIKeyZAXDYONYAYAZDB-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.54
Rot. Bonds6

About methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate

methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate (PubChem CID 63581402) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
PubChem CID63581402
Molecular FormulaC9H13N3O3S2
Molecular Weight275.35 g/mol
Exact Mass275.04
IUPAC Namemethyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1csc(C(=O)NN)n1
InChIInChI=1S/C9H13N3O3S2/c1-15-7(13)2-3-16-4-6-5-17-9(11-6)8(14)12-10/h5H,2-4,10H2,1H3,(H,12,14)
InChIKeyZAXDYONYAYAZDB-UHFFFAOYSA-N
XLogP0.54
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate (CID 63581402) is methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate is COC(=O)CCSCc1csc(C(=O)NN)n1.
What is the InChIKey of methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
The InChIKey is ZAXDYONYAYAZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-15-7(13)2-3-16-4-6-5-17-9(11-6)8(14)12-10/h5H,2-4,10H2,1H3,(H,12,14).
What are the key properties of methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate?
methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate has a molecular weight of 275.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(hydrazinecarbonyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 63581402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).