4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid

C14H13BrN2O5S — CID 139836138

IUPAC4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid
SMILESCC(C)COc1ccc(-c2nsc(C(=O)O)c2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O5S/c1-7(2)6-22-10-4-3-8(5-9(10)17(20)21)12-11(15)13(14(18)19)23-16-12/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyOLBZMFKIMAWKQW-UHFFFAOYSA-N
MW401.24 g/mol
LogP4.21
Rot. Bonds6

About 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid

4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid (PubChem CID 139836138) has the molecular formula C14H13BrN2O5S and a molecular weight of 401.24 g/mol. Its IUPAC name is 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid
PubChem CID139836138
Molecular FormulaC14H13BrN2O5S
Molecular Weight401.24 g/mol
Exact Mass399.97
IUPAC Name4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid
SMILESCC(C)COc1ccc(-c2nsc(C(=O)O)c2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O5S/c1-7(2)6-22-10-4-3-8(5-9(10)17(20)21)12-11(15)13(14(18)19)23-16-12/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyOLBZMFKIMAWKQW-UHFFFAOYSA-N
XLogP4.21
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399
2-[4-(2-methylpropoxy)-3-nitrophenyl]ethanethioamide
CID 82152175
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
2-[4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoyl]oxybenzoic acid
CID 57323002
1-(4-fluoro-2-nitrophenoxy)propan-2-ol
CID 65277245
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid (CID 139836138) is 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid is CC(C)COc1ccc(-c2nsc(C(=O)O)c2Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid?
The InChIKey is OLBZMFKIMAWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O5S/c1-7(2)6-22-10-4-3-8(5-9(10)17(20)21)12-11(15)13(14(18)19)23-16-12/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid?
4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid has a molecular weight of 401.24 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[4-(2-methylpropoxy)-3-nitrophenyl]-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 139836138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).