4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole

C14H16ClNO2S — CID 103399605

IUPAC4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cc(OC)cc(-c2nc(CCCCl)cs2)c1
InChIInChI=1S/C14H16ClNO2S/c1-17-12-6-10(7-13(8-12)18-2)14-16-11(9-19-14)4-3-5-15/h6-9H,3-5H2,1-2H3
InChIKeyBOBTVOLDAOZDGM-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.00
Rot. Bonds6

About 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole

4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole (PubChem CID 103399605) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole
PubChem CID103399605
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole
SMILESCOc1cc(OC)cc(-c2nc(CCCCl)cs2)c1
InChIInChI=1S/C14H16ClNO2S/c1-17-12-6-10(7-13(8-12)18-2)14-16-11(9-19-14)4-3-5-15/h6-9H,3-5H2,1-2H3
InChIKeyBOBTVOLDAOZDGM-UHFFFAOYSA-N
XLogP4.00
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
1-[2-(3,5-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61281844
[2-(3-chloro-5-methoxyphenyl)-1,3-thiazol-4-yl]methanol
CID 90982425
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethanamine;dihydrochloride
CID 71779216
2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
CID 116888995
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
2-(3,4,5-trimethoxyphenyl)-4-[3-[4-[3-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]propyl]piperazin-1-yl]propyl]-1,3-thiazole
CID 10146456
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
3-[2-(3-ethoxyphenyl)-1,3-thiazol-4-yl]propan-1-ol
CID 94275533
3,5-dimethoxy-N-[2-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7693515
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]ethanamine
CID 22692340

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole (CID 103399605) is 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole is COc1cc(OC)cc(-c2nc(CCCCl)cs2)c1.
What is the InChIKey of 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole?
The InChIKey is BOBTVOLDAOZDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-17-12-6-10(7-13(8-12)18-2)14-16-11(9-19-14)4-3-5-15/h6-9H,3-5H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole?
4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole has a molecular weight of 297.81 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 103399605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).