2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide

C21H19BrN2O5S — CID 2884015

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide
SMILESCc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C21H19N2O5S.BrH/c1-15-20(29-14-22(15)13-19(24)16-5-3-2-4-6-16)11-12-28-21(25)17-7-9-18(10-8-17)23(26)27;/h2-10,14H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyGZEQWZVHQSAGBT-UHFFFAOYSA-M
MW491.36 g/mol
LogP0.54
Rot. Bonds8

About 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide (PubChem CID 2884015) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide
PubChem CID2884015
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide
SMILESCc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C21H19N2O5S.BrH/c1-15-20(29-14-22(15)13-19(24)16-5-3-2-4-6-16)11-12-28-21(25)17-7-9-18(10-8-17)23(26)27;/h2-10,14H,11-13H2,1H3;1H/q+1;/p-1
InChIKeyGZEQWZVHQSAGBT-UHFFFAOYSA-M
XLogP0.54
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide (CID 2884015) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide is Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide?
The InChIKey is GZEQWZVHQSAGBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19N2O5S.BrH/c1-15-20(29-14-22(15)13-19(24)16-5-3-2-4-6-16)11-12-28-21(25)17-7-9-18(10-8-17)23(26)27;/h2-10,14H,11-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide has a molecular weight of 491.36 g/mol, XLogP of 0.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 4-nitrobenzoate bromide is sourced from PubChem (CID 2884015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).