5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole

C16H20ClNOS — CID 66036397

IUPAC5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(CC(CCl)CCc2scnc2C)cc1
InChIInChI=1S/C16H20ClNOS/c1-12-16(20-11-18-12)8-5-14(10-17)9-13-3-6-15(19-2)7-4-13/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeyIRNSEUNTRVAQKR-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.49
Rot. Bonds7

About 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole

5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole (PubChem CID 66036397) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
PubChem CID66036397
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
SMILESCOc1ccc(CC(CCl)CCc2scnc2C)cc1
InChIInChI=1S/C16H20ClNOS/c1-12-16(20-11-18-12)8-5-14(10-17)9-13-3-6-15(19-2)7-4-13/h3-4,6-7,11,14H,5,8-10H2,1-2H3
InChIKeyIRNSEUNTRVAQKR-UHFFFAOYSA-N
XLogP4.49
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62530583
5-[3-(bromomethyl)-4-(3-methoxyphenyl)butyl]-4-methyl-1,3-thiazole
CID 66041537
2-[(4-chlorophenyl)methyl]-N-methyl-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62515744
N-methyl-2-[(4-methylphenyl)methyl]-4-(4-methyl-1,3-thiazol-5-yl)butan-1-amine
CID 62515902
1-[2-(chloromethyl)-5-methoxypentyl]-4-methoxybenzene
CID 66034598
1-(6-methoxynaphthalen-2-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 63279880
6-[2-(chloromethyl)-3-(4-methoxyphenyl)propyl]imidazo[2,1-b][1,3]thiazole
CID 115335167
(1S)-1-(4-methoxyphenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81371084
5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
CID 79423423
2-[(2-methylphenyl)methyl]-4-(4-methyl-1,3-thiazol-5-yl)butan-1-ol
CID 66060380
(2S)-1-chloro-3-(4-methoxyphenyl)propan-2-amine
CID 89360253
1-[3-(chloromethyl)pentoxy]-4-methoxybenzene
CID 66036581

Frequently Asked Questions

What is the IUPAC name of 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The IUPAC name of 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole (CID 66036397) is 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole is COc1ccc(CC(CCl)CCc2scnc2C)cc1.
What is the InChIKey of 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
The InChIKey is IRNSEUNTRVAQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-12-16(20-11-18-12)8-5-14(10-17)9-13-3-6-15(19-2)7-4-13/h3-4,6-7,11,14H,5,8-10H2,1-2H3.
What are the key properties of 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole?
5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole has a molecular weight of 309.86 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(chloromethyl)-4-(4-methoxyphenyl)butyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 66036397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).