[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate

C6H6ClN3O2S — CID 74054264

IUPAC[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate
SMILESNc1nc(C=NOC(=O)CCl)cs1
InChIInChI=1S/C6H6ClN3O2S/c7-1-5(11)12-9-2-4-3-13-6(8)10-4/h2-3H,1H2,(H2,8,10)
InChIKeyKNCOGXOWVRWQBU-UHFFFAOYSA-N
MW219.65 g/mol
LogP0.84
Rot. Bonds3

About [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate

[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate (PubChem CID 74054264) has the molecular formula C6H6ClN3O2S and a molecular weight of 219.65 g/mol. Its IUPAC name is [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate.

Molecular Properties

Compound Name[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate
PubChem CID74054264
Molecular FormulaC6H6ClN3O2S
Molecular Weight219.65 g/mol
Exact Mass218.99
IUPAC Name[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate
SMILESNc1nc(C=NOC(=O)CCl)cs1
InChIInChI=1S/C6H6ClN3O2S/c7-1-5(11)12-9-2-4-3-13-6(8)10-4/h2-3H,1H2,(H2,8,10)
InChIKeyKNCOGXOWVRWQBU-UHFFFAOYSA-N
XLogP0.84
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.65
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate?
The IUPAC name of [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate (CID 74054264) is [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate.
What is the SMILES notation for [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate?
The canonical SMILES for [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate is Nc1nc(C=NOC(=O)CCl)cs1.
What is the InChIKey of [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate?
The InChIKey is KNCOGXOWVRWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClN3O2S/c7-1-5(11)12-9-2-4-3-13-6(8)10-4/h2-3H,1H2,(H2,8,10).
What are the key properties of [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate?
[(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate has a molecular weight of 219.65 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-1,3-thiazol-4-yl)methylideneamino] 2-chloroacetate is sourced from PubChem (CID 74054264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).