[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate

C9H11ClN2O3S — CID 14129778

IUPAC[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H11ClN2O3S/c1-6(13)15-3-2-8(14)12-9-11-7(4-10)5-16-9/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyRXQFXKCORRQDKY-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.77
Rot. Bonds5

About [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate

[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate (PubChem CID 14129778) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate
PubChem CID14129778
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H11ClN2O3S/c1-6(13)15-3-2-8(14)12-9-11-7(4-10)5-16-9/h5H,2-4H2,1H3,(H,11,12,14)
InChIKeyRXQFXKCORRQDKY-UHFFFAOYSA-N
XLogP1.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate?
The IUPAC name of [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate (CID 14129778) is [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate?
The canonical SMILES for [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate is CC(=O)OCCC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate?
The InChIKey is RXQFXKCORRQDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-6(13)15-3-2-8(14)12-9-11-7(4-10)5-16-9/h5H,2-4H2,1H3,(H,11,12,14).
What are the key properties of [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate?
[3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate has a molecular weight of 262.72 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl] acetate is sourced from PubChem (CID 14129778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).