2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide

C8H13N5O2S — CID 97183669

IUPAC2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1SC(N=C(N)N)=NC1=O
InChIInChI=1S/C8H13N5O2S/c1-2-11-5(14)3-4-6(15)12-8(16-4)13-7(9)10/h4H,2-3H2,1H3,(H,11,14)(H4,9,10,12,13,15)/t4-/m0/s1
InChIKeyUEJQMIHYQOYWQG-BYPYZUCNSA-N
MW243.29 g/mol
LogP-1.22
Rot. Bonds3

About 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide

2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide (PubChem CID 97183669) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide
PubChem CID97183669
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1SC(N=C(N)N)=NC1=O
InChIInChI=1S/C8H13N5O2S/c1-2-11-5(14)3-4-6(15)12-8(16-4)13-7(9)10/h4H,2-3H2,1H3,(H,11,14)(H4,9,10,12,13,15)/t4-/m0/s1
InChIKeyUEJQMIHYQOYWQG-BYPYZUCNSA-N
XLogP-1.22
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide?
The IUPAC name of 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide (CID 97183669) is 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1SC(N=C(N)N)=NC1=O.
What is the InChIKey of 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide?
The InChIKey is UEJQMIHYQOYWQG-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-2-11-5(14)3-4-6(15)12-8(16-4)13-7(9)10/h4H,2-3H2,1H3,(H,11,14)(H4,9,10,12,13,15)/t4-/m0/s1.
What are the key properties of 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide?
2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide has a molecular weight of 243.29 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide is sourced from PubChem (CID 97183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).