2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

C15H15BrNO4S- — CID 7745239

IUPAC2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC
InChIInChI=1S/C15H16BrNO4S/c1-4-5-21-12-10(16)6-9(7-11(12)20-3)14-17-8(2)13(22-14)15(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyBGTWEPWGRJXWCC-UHFFFAOYSA-M
MW385.26 g/mol
LogP3.04
Rot. Bonds6

About 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate

2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 7745239) has the molecular formula C15H15BrNO4S- and a molecular weight of 385.26 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID7745239
Molecular FormulaC15H15BrNO4S-
Molecular Weight385.26 g/mol
Exact Mass383.99
IUPAC Name2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC
InChIInChI=1S/C15H16BrNO4S/c1-4-5-21-12-10(16)6-9(7-11(12)20-3)14-17-8(2)13(22-14)15(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1
InChIKeyBGTWEPWGRJXWCC-UHFFFAOYSA-M
XLogP3.04
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 7745239) is 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BGTWEPWGRJXWCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16BrNO4S/c1-4-5-21-12-10(16)6-9(7-11(12)20-3)14-17-8(2)13(22-14)15(18)19/h6-7H,4-5H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7745239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).