methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate

C15H16N4O4S — CID 36597297

IUPACmethyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H16N4O4S/c1-23-14(20)12-10-11(19(21)22)2-3-13(12)17-5-7-18(8-6-17)15-16-4-9-24-15/h2-4,9-10H,5-8H2,1H3
InChIKeyWQUGFVZBNAZBIA-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.16
Rot. Bonds4

About methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate

methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate (PubChem CID 36597297) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
PubChem CID36597297
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Namemethyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2nccs2)CC1
InChIInChI=1S/C15H16N4O4S/c1-23-14(20)12-10-11(19(21)22)2-3-13(12)17-5-7-18(8-6-17)15-16-4-9-24-15/h2-4,9-10H,5-8H2,1H3
InChIKeyWQUGFVZBNAZBIA-UHFFFAOYSA-N
XLogP2.16
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
methyl 2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25337168
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
methyl 2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-5-nitrobenzoate
CID 25344150
methyl 5-nitro-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]benzoate
CID 36514027
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 34005334
3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
CID 47079011
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate (CID 36597297) is methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(c2nccs2)CC1.
What is the InChIKey of methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate?
The InChIKey is WQUGFVZBNAZBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-23-14(20)12-10-11(19(21)22)2-3-13(12)17-5-7-18(8-6-17)15-16-4-9-24-15/h2-4,9-10H,5-8H2,1H3.
What are the key properties of methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate?
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate has a molecular weight of 348.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate is sourced from PubChem (CID 36597297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).