ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate

C16H18N2O4S — CID 142479118

IUPACethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Cc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-2-22-16(19)5-3-4-13-7-6-12(10-14(13)18(20)21)11-15-17-8-9-23-15/h6-10H,2-5,11H2,1H3
InChIKeyHNZRGZXAGFNONH-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.53
Rot. Bonds8

About ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate

ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate (PubChem CID 142479118) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate
PubChem CID142479118
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Nameethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(Cc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O4S/c1-2-22-16(19)5-3-4-13-7-6-12(10-14(13)18(20)21)11-15-17-8-9-23-15/h6-10H,2-5,11H2,1H3
InChIKeyHNZRGZXAGFNONH-UHFFFAOYSA-N
XLogP3.53
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.53
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'}

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Related Compounds

ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
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CID 91718095
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
CID 125496350
ethyl 3-(5-acetyl-2-nitrophenyl)propanoate
CID 158294898
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 4-(3-methoxy-3-oxopropyl)-3-nitrobenzoate
CID 134645333
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
CID 113326121
ethyl 4-(4-methylphenyl)butanoate
CID 10013221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate (CID 142479118) is ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate is CCOC(=O)CCCc1ccc(Cc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate?
The InChIKey is HNZRGZXAGFNONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-2-22-16(19)5-3-4-13-7-6-12(10-14(13)18(20)21)11-15-17-8-9-23-15/h6-10H,2-5,11H2,1H3.
What are the key properties of ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate?
ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate has a molecular weight of 334.40 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-nitro-4-(1,3-thiazol-2-ylmethyl)phenyl]butanoate is sourced from PubChem (CID 142479118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).