4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole

C12H18ClNO2S — CID 116744349

IUPAC4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole
SMILESCOC1(c2nc(CCCCl)cs2)CCOCC1
InChIInChI=1S/C12H18ClNO2S/c1-15-12(4-7-16-8-5-12)11-14-10(9-17-11)3-2-6-13/h9H,2-8H2,1H3
InChIKeyCGBUGEODRVFIBS-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.97
Rot. Bonds5

About 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole

4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole (PubChem CID 116744349) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole
PubChem CID116744349
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole
SMILESCOC1(c2nc(CCCCl)cs2)CCOCC1
InChIInChI=1S/C12H18ClNO2S/c1-15-12(4-7-16-8-5-12)11-14-10(9-17-11)3-2-6-13/h9H,2-8H2,1H3
InChIKeyCGBUGEODRVFIBS-UHFFFAOYSA-N
XLogP2.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The IUPAC name of 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole (CID 116744349) is 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole.
What is the SMILES notation for 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The canonical SMILES for 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole is COC1(c2nc(CCCCl)cs2)CCOCC1.
What is the InChIKey of 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
The InChIKey is CGBUGEODRVFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-15-12(4-7-16-8-5-12)11-14-10(9-17-11)3-2-6-13/h9H,2-8H2,1H3.
What are the key properties of 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole?
4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole has a molecular weight of 275.80 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-2-(4-methoxyoxan-4-yl)-1,3-thiazole is sourced from PubChem (CID 116744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).