4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole

C17H16ClNOS — CID 43138117

IUPAC4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole
SMILESClCc1csc(CCCOc2cccc3ccccc23)n1
InChIInChI=1S/C17H16ClNOS/c18-11-14-12-21-17(19-14)9-4-10-20-16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,12H,4,9-11H2
InChIKeyFTRCTFNMTQCTNW-UHFFFAOYSA-N
MW317.84 g/mol
LogP5.05
Rot. Bonds6

About 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole

4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole (PubChem CID 43138117) has the molecular formula C17H16ClNOS and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole
PubChem CID43138117
Molecular FormulaC17H16ClNOS
Molecular Weight317.84 g/mol
Exact Mass317.06
IUPAC Name4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole
SMILESClCc1csc(CCCOc2cccc3ccccc23)n1
InChIInChI=1S/C17H16ClNOS/c18-11-14-12-21-17(19-14)9-4-10-20-16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,12H,4,9-11H2
InChIKeyFTRCTFNMTQCTNW-UHFFFAOYSA-N
XLogP5.05
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.84
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole?
The IUPAC name of 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole (CID 43138117) is 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole.
What is the SMILES notation for 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole?
The canonical SMILES for 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole is ClCc1csc(CCCOc2cccc3ccccc23)n1.
What is the InChIKey of 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole?
The InChIKey is FTRCTFNMTQCTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNOS/c18-11-14-12-21-17(19-14)9-4-10-20-16-8-3-6-13-5-1-2-7-15(13)16/h1-3,5-8,12H,4,9-11H2.
What are the key properties of 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole?
4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole has a molecular weight of 317.84 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(3-naphthalen-1-yloxypropyl)-1,3-thiazole is sourced from PubChem (CID 43138117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).