5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride

C14H14ClNO2S — CID 58551896

IUPAC5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride
SMILESCOCCCc1sc(-c2ccccc2)nc1C(=O)Cl
InChIInChI=1S/C14H14ClNO2S/c1-18-9-5-8-11-12(13(15)17)16-14(19-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyQZPOIKKABIXJBW-UHFFFAOYSA-N
MW295.79 g/mol
LogP3.77
Rot. Bonds6

About 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride

5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride (PubChem CID 58551896) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride
PubChem CID58551896
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride
SMILESCOCCCc1sc(-c2ccccc2)nc1C(=O)Cl
InChIInChI=1S/C14H14ClNO2S/c1-18-9-5-8-11-12(13(15)17)16-14(19-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3
InChIKeyQZPOIKKABIXJBW-UHFFFAOYSA-N
XLogP3.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride?
The IUPAC name of 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride (CID 58551896) is 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride.
What is the SMILES notation for 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride?
The canonical SMILES for 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride is COCCCc1sc(-c2ccccc2)nc1C(=O)Cl.
What is the InChIKey of 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride?
The InChIKey is QZPOIKKABIXJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-18-9-5-8-11-12(13(15)17)16-14(19-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride?
5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride has a molecular weight of 295.79 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-2-phenyl-1,3-thiazole-4-carbonyl chloride is sourced from PubChem (CID 58551896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).