methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

C15H10FN3O4S — CID 71137218

IUPACmethyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c([N+](=O)[O-])c3)n2)c[nH]1
InChIInChI=1S/C15H10FN3O4S/c1-23-15(20)11-4-9(6-17-11)12-7-24-14(18-12)8-2-3-10(16)13(5-8)19(21)22/h2-7,17H,1H3
InChIKeyGYJQLCYIJBEDRW-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.64
Rot. Bonds4

About methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate

methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 71137218) has the molecular formula C15H10FN3O4S and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID71137218
Molecular FormulaC15H10FN3O4S
Molecular Weight347.33 g/mol
Exact Mass347.04
IUPAC Namemethyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c([N+](=O)[O-])c3)n2)c[nH]1
InChIInChI=1S/C15H10FN3O4S/c1-23-15(20)11-4-9(6-17-11)12-7-24-14(18-12)8-2-3-10(16)13(5-8)19(21)22/h2-7,17H,1H3
InChIKeyGYJQLCYIJBEDRW-UHFFFAOYSA-N
XLogP3.64
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 71137218) is methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(-c3ccc(F)c([N+](=O)[O-])c3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is GYJQLCYIJBEDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4S/c1-23-15(20)11-4-9(6-17-11)12-7-24-14(18-12)8-2-3-10(16)13(5-8)19(21)22/h2-7,17H,1H3.
What are the key properties of methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluoro-3-nitrophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71137218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).