2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole

C12H11BrClNOS — CID 116888995

IUPAC2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CCCl)cs2)cc1Br
InChIInChI=1S/C12H11BrClNOS/c1-16-11-3-2-8(6-10(11)13)12-15-9(4-5-14)7-17-12/h2-3,6-7H,4-5H2,1H3
InChIKeyBZZSZTTZFJQSJG-UHFFFAOYSA-N
MW332.65 g/mol
LogP4.36
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole

2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole (PubChem CID 116888995) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
PubChem CID116888995
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC Name2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole
SMILESCOc1ccc(-c2nc(CCCl)cs2)cc1Br
InChIInChI=1S/C12H11BrClNOS/c1-16-11-3-2-8(6-10(11)13)12-15-9(4-5-14)7-17-12/h2-3,6-7H,4-5H2,1H3
InChIKeyBZZSZTTZFJQSJG-UHFFFAOYSA-N
XLogP4.36
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 54.36
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

1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazol-4-yl]propan-2-amine
CID 116888189
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342
4-(2-chloroethyl)-2-(2-methoxy-5-methylphenyl)-1,3-thiazole
CID 116888989
2-(3,4-dimethoxyphenyl)-4-propyl-1,3-thiazole
CID 112692422
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
4-(3-chloropropyl)-2-(3,5-dimethoxyphenyl)-1,3-thiazole
CID 103399605
2-(3-bromo-4-methoxyphenyl)-4-pyrrolidin-2-yl-1,3-thiazole
CID 106951192
4-(2-chloroethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 82091885
methyl 3-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 136871140
2-[2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 4980358
[2-(3-bromo-4-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 106951176
2-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-4-yl]ethanamine
CID 22692340

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole (CID 116888995) is 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole is COc1ccc(-c2nc(CCCl)cs2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole?
The InChIKey is BZZSZTTZFJQSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-16-11-3-2-8(6-10(11)13)12-15-9(4-5-14)7-17-12/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole?
2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole has a molecular weight of 332.65 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-4-(2-chloroethyl)-1,3-thiazole is sourced from PubChem (CID 116888995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).