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

C15H12FN3O2S — CID 89305003

IUPACmethyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c(N)c3)n2)c[nH]1
InChIInChI=1S/C15H12FN3O2S/c1-21-15(20)12-5-9(6-18-12)13-7-22-14(19-13)8-2-3-10(16)11(17)4-8/h2-7,18H,17H2,1H3
InChIKeyPAKFGHALPKGKNL-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.31
Rot. Bonds3

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

methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 89305003) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID89305003
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Namemethyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(-c3ccc(F)c(N)c3)n2)c[nH]1
InChIInChI=1S/C15H12FN3O2S/c1-21-15(20)12-5-9(6-18-12)13-7-22-14(19-13)8-2-3-10(16)11(17)4-8/h2-7,18H,17H2,1H3
InChIKeyPAKFGHALPKGKNL-UHFFFAOYSA-N
XLogP3.31
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 89305003) is methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(-c3ccc(F)c(N)c3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is PAKFGHALPKGKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-21-15(20)12-5-9(6-18-12)13-7-22-14(19-13)8-2-3-10(16)11(17)4-8/h2-7,18H,17H2,1H3.
What are the key properties of methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-amino-4-fluorophenyl)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 89305003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).