methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate

C11H11N5O2S — CID 10468734

IUPACmethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C11H11N5O2S/c1-18-9(17)7-2-6(3-14-4-7)8-5-19-11(15-8)16-10(12)13/h2-5H,1H3,(H4,12,13,15,16)
InChIKeyYDHYTVSXFMDXOY-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.90
Rot. Bonds3

About methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate

methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate (PubChem CID 10468734) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate
PubChem CID10468734
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Namemethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C11H11N5O2S/c1-18-9(17)7-2-6(3-14-4-7)8-5-19-11(15-8)16-10(12)13/h2-5H,1H3,(H4,12,13,15,16)
InChIKeyYDHYTVSXFMDXOY-UHFFFAOYSA-N
XLogP0.90
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate (CID 10468734) is methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate?
The InChIKey is YDHYTVSXFMDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-18-9(17)7-2-6(3-14-4-7)8-5-19-11(15-8)16-10(12)13/h2-5H,1H3,(H4,12,13,15,16).
What are the key properties of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate?
methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10468734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).