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

C21H18ClN2O5S+ — CID 2307109

IUPAC2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN2O5S/c1-14-20(30-13-23(14)12-19(25)15-5-3-2-4-6-15)9-10-29-21(26)17-11-16(24(27)28)7-8-18(17)22/h2-8,11,13H,9-10,12H2,1H3/q+1
InChIKeyLZUUIQKROIRUQC-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.19
Rot. Bonds8

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

2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate (PubChem CID 2307109) has the molecular formula C21H18ClN2O5S+ and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
PubChem CID2307109
Molecular FormulaC21H18ClN2O5S+
Molecular Weight445.90 g/mol
Exact Mass445.06
IUPAC Name2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
SMILESCc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C21H18ClN2O5S/c1-14-20(30-13-23(14)12-19(25)15-5-3-2-4-6-15)9-10-29-21(26)17-11-16(24(27)28)7-8-18(17)22/h2-8,11,13H,9-10,12H2,1H3/q+1
InChIKeyLZUUIQKROIRUQC-UHFFFAOYSA-N
XLogP4.19
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.19
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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Related Compounds

4-[5-[2-(2-chloro-5-nitrobenzoyl)oxyethyl]-4-methyl-1,3-thiazol-3-ium-3-yl]butane-1-sulfonate
CID 2308387
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
CID 98121118
2-(3-ethylphenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 55318710
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-methoxy-5-nitrobenzoate
CID 60606283
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2370377
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-(2,4-dichlorophenoxy)ethyl 2-chloro-5-nitrobenzoate
CID 7891622
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7813414
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate?
The IUPAC name of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate (CID 2307109) is 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate.
What is the SMILES notation for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate?
The canonical SMILES for 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate is Cc1c(CCOC(=O)c2cc([N+](=O)[O-])ccc2Cl)sc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate?
The InChIKey is LZUUIQKROIRUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN2O5S/c1-14-20(30-13-23(14)12-19(25)15-5-3-2-4-6-15)9-10-29-21(26)17-11-16(24(27)28)7-8-18(17)22/h2-8,11,13H,9-10,12H2,1H3/q+1.
What are the key properties of 2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate?
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate has a molecular weight of 445.90 g/mol, XLogP of 4.19, 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 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2307109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).