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

C10H10N4O3S — CID 11777662

IUPACmethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2csc(N=C(N)N)n2)o1
InChIInChI=1S/C10H10N4O3S/c1-16-8(15)7-3-2-6(17-7)5-4-18-10(13-5)14-9(11)12/h2-4H,1H3,(H4,11,12,13,14)
InChIKeyAUUQHIQNRNXOPL-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.09
Rot. Bonds3

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

methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate (PubChem CID 11777662) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate
PubChem CID11777662
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Namemethyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2csc(N=C(N)N)n2)o1
InChIInChI=1S/C10H10N4O3S/c1-16-8(15)7-3-2-6(17-7)5-4-18-10(13-5)14-9(11)12/h2-4H,1H3,(H4,11,12,13,14)
InChIKeyAUUQHIQNRNXOPL-UHFFFAOYSA-N
XLogP1.09
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.09
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]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate (CID 11777662) is methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate is COC(=O)c1ccc(-c2csc(N=C(N)N)n2)o1.
What is the InChIKey of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate?
The InChIKey is AUUQHIQNRNXOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-16-8(15)7-3-2-6(17-7)5-4-18-10(13-5)14-9(11)12/h2-4H,1H3,(H4,11,12,13,14).
What are the key properties of methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate?
methyl 5-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]furan-2-carboxylate has a molecular weight of 266.28 g/mol, XLogP of 1.09, 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]furan-2-carboxylate is sourced from PubChem (CID 11777662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).