ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate

C12H18N4O2S — CID 18322991

IUPACethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1
InChIInChI=1S/C12H18N4O2S/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14/h7H,2-6H2,1H3,(H4,13,14,15,16)
InChIKeyGVCATXOPLRJXSQ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.88
Rot. Bonds4

About ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate

ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate (PubChem CID 18322991) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate
PubChem CID18322991
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Nameethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1
InChIInChI=1S/C12H18N4O2S/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14/h7H,2-6H2,1H3,(H4,13,14,15,16)
InChIKeyGVCATXOPLRJXSQ-UHFFFAOYSA-N
XLogP1.88
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate (CID 18322991) is ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N=C(N)N)nc1C1CCCC1.
What is the InChIKey of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate?
The InChIKey is GVCATXOPLRJXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-2-18-10(17)9-8(7-5-3-4-6-7)15-12(19-9)16-11(13)14/h7H,2-6H2,1H3,(H4,13,14,15,16).
What are the key properties of ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate?
ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentyl-2-(diaminomethylideneamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18322991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).