2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one

C6H5ClN2OS — CID 57266342

IUPAC2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one
SMILESNc1nc(C(=C=O)CCl)cs1
InChIInChI=1S/C6H5ClN2OS/c7-1-4(2-10)5-3-11-6(8)9-5/h3H,1H2,(H2,8,9)
InChIKeyLLVAZYOFOOWKRS-UHFFFAOYSA-N
MW188.64 g/mol
LogP1.18
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one

2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one (PubChem CID 57266342) has the molecular formula C6H5ClN2OS and a molecular weight of 188.64 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one
PubChem CID57266342
Molecular FormulaC6H5ClN2OS
Molecular Weight188.64 g/mol
Exact Mass187.98
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one
SMILESNc1nc(C(=C=O)CCl)cs1
InChIInChI=1S/C6H5ClN2OS/c7-1-4(2-10)5-3-11-6(8)9-5/h3H,1H2,(H2,8,9)
InChIKeyLLVAZYOFOOWKRS-UHFFFAOYSA-N
XLogP1.18
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.64
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one (CID 57266342) is 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one is Nc1nc(C(=C=O)CCl)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one?
The InChIKey is LLVAZYOFOOWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2OS/c7-1-4(2-10)5-3-11-6(8)9-5/h3H,1H2,(H2,8,9).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one?
2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one has a molecular weight of 188.64 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-3-chloroprop-1-en-1-one is sourced from PubChem (CID 57266342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).