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

C17H19BrNO4S- — CID 7745237

IUPAC2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC
InChIInChI=1S/C17H20BrNO4S/c1-4-5-6-7-23-14-12(18)8-11(9-13(14)22-3)16-19-10(2)15(24-16)17(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)/p-1
InChIKeyDIXNXVLUXBZIGT-UHFFFAOYSA-M
MW413.31 g/mol
LogP3.82
Rot. Bonds8

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

2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 7745237) has the molecular formula C17H19BrNO4S- and a molecular weight of 413.31 g/mol. Its IUPAC name is 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID7745237
Molecular FormulaC17H19BrNO4S-
Molecular Weight413.31 g/mol
Exact Mass412.02
IUPAC Name2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC
InChIInChI=1S/C17H20BrNO4S/c1-4-5-6-7-23-14-12(18)8-11(9-13(14)22-3)16-19-10(2)15(24-16)17(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)/p-1
InChIKeyDIXNXVLUXBZIGT-UHFFFAOYSA-M
XLogP3.82
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-5-methoxy-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745239
2-(3-bromo-4-butoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20990459
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-8-methoxyquinoline-4-carboxylate
CID 7139869
2-(3-bromo-5-methoxy-4-propoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20990594
2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 7745227
4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-5-carboxamide
CID 12813043
2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 7895978
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42261961
2-[2-(3-bromo-4-ethoxy-5-methoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 7745185
2-(3-ethoxy-4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20991152
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
CID 7832383
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 7745237) is 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1c(Br)cc(-c2nc(C)c(C(=O)[O-])s2)cc1OC.
What is the InChIKey of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DIXNXVLUXBZIGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20BrNO4S/c1-4-5-6-7-23-14-12(18)8-11(9-13(14)22-3)16-19-10(2)15(24-16)17(20)21/h8-9H,4-7H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate?
2-(3-bromo-5-methoxy-4-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.82, 8 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-pentoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 7745237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).