2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid

C7H10N4O2S — CID 23437679

IUPAC2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-3(5(12)13)4-2-14-7(10-4)11-6(8)9/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)
InChIKeyXLXMXCLRWSOTCD-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.24
Rot. Bonds3

About 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 23437679) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid
PubChem CID23437679
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-3(5(12)13)4-2-14-7(10-4)11-6(8)9/h2-3H,1H3,(H,12,13)(H4,8,9,10,11)
InChIKeyXLXMXCLRWSOTCD-UHFFFAOYSA-N
XLogP0.24
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.24
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-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid (CID 23437679) is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid is CC(C(=O)O)c1csc(N=C(N)N)n1.
What is the InChIKey of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is XLXMXCLRWSOTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-3(5(12)13)4-2-14-7(10-4)11-6(8)9/h2-3H,1H3,(H,12,13)(H4,8,9,10,11).
What are the key properties of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid?
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 214.25 g/mol, XLogP of 0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 23437679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).