N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide

C8H11ClN2O2S — CID 14129777

IUPACN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-13-3-2-7(12)11-8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyVKWZQOCVWSDBEG-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.86
Rot. Bonds5

About N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide

N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide (PubChem CID 14129777) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide
PubChem CID14129777
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC NameN-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide
SMILESCOCCC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C8H11ClN2O2S/c1-13-3-2-7(12)11-8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyVKWZQOCVWSDBEG-UHFFFAOYSA-N
XLogP1.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 81963
CID 81963
CID 3613666
CID 3613666
CID 470180
CID 470180
CID 14962244
CID 14962244
CID 1133016
CID 1133016
CID 45887541
CID 45887541
CID 4131993
CID 4131993
CID 43140246
CID 43140246
CID 65709756
CID 65709756
CID 78865887
CID 78865887
CID 78873294
CID 78873294
CID 103208755
CID 103208755

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide?
The IUPAC name of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide (CID 14129777) is N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide.
What is the SMILES notation for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide?
The canonical SMILES for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide is COCCC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide?
The InChIKey is VKWZQOCVWSDBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-13-3-2-7(12)11-8-10-6(4-9)5-14-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide?
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide has a molecular weight of 234.71 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methoxypropanamide is sourced from PubChem (CID 14129777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).