2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid

C18H15BrN2O6S — CID 4063317

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
SMILESCOc1ccc(C2SCCN2C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)cc1Br
InChIInChI=1S/C18H15BrN2O6S/c1-27-14-6-5-10(9-12(14)19)17-20(7-8-28-17)16(22)11-3-2-4-13(21(25)26)15(11)18(23)24/h2-6,9,17H,7-8H2,1H3,(H,23,24)
InChIKeyAHHVCFBYRVWLCH-UHFFFAOYSA-N
MW467.30 g/mol
LogP3.95
Rot. Bonds5

About 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid

2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid (PubChem CID 4063317) has the molecular formula C18H15BrN2O6S and a molecular weight of 467.30 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
PubChem CID4063317
Molecular FormulaC18H15BrN2O6S
Molecular Weight467.30 g/mol
Exact Mass465.98
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid
SMILESCOc1ccc(C2SCCN2C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)cc1Br
InChIInChI=1S/C18H15BrN2O6S/c1-27-14-6-5-10(9-12(14)19)17-20(7-8-28-17)16(22)11-3-2-4-13(21(25)26)15(11)18(23)24/h2-6,9,17H,7-8H2,1H3,(H,23,24)
InChIKeyAHHVCFBYRVWLCH-UHFFFAOYSA-N
XLogP3.95
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 53.95
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-[(2R)-2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzoic acid
CID 36687936
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 122329915
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(2,3,4-trifluorophenyl)methanone
CID 122329922
6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 23847938
3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668
[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-(oxan-4-yl)methanone
CID 122329907
2-(3-bromo-4-methoxyphenyl)-N-(3-methoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 45153968
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 122329981
[2-(difluoromethylsulfanyl)phenyl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122345707
(2,6-dimethoxyphenyl)-[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 42781086
(E)-1-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 122329964

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid (CID 4063317) is 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid is COc1ccc(C2SCCN2C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid?
The InChIKey is AHHVCFBYRVWLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O6S/c1-27-14-6-5-10(9-12(14)19)17-20(7-8-28-17)16(22)11-3-2-4-13(21(25)26)15(11)18(23)24/h2-6,9,17H,7-8H2,1H3,(H,23,24).
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid?
2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid has a molecular weight of 467.30 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]-6-nitrobenzoic acid is sourced from PubChem (CID 4063317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).