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

C15H12FN3O2S — CID 89304154

IUPACmethyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1
InChIInChI=1S/C15H12FN3O2S/c1-21-14(20)12-6-9(7-17-12)13-8-22-15(19-13)18-11-4-2-10(16)3-5-11/h2-8,17H,1H3,(H,18,19)
InChIKeyRXPCVDCYTXXVNQ-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.81
Rot. Bonds4

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

methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 89304154) has the molecular formula C15H12FN3O2S and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID89304154
Molecular FormulaC15H12FN3O2S
Molecular Weight317.35 g/mol
Exact Mass317.06
IUPAC Namemethyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1
InChIInChI=1S/C15H12FN3O2S/c1-21-14(20)12-6-9(7-17-12)13-8-22-15(19-13)18-11-4-2-10(16)3-5-11/h2-8,17H,1H3,(H,18,19)
InChIKeyRXPCVDCYTXXVNQ-UHFFFAOYSA-N
XLogP3.81
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate (CID 89304154) is methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(-c2csc(Nc3ccc(F)cc3)n2)c[nH]1.
What is the InChIKey of methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is RXPCVDCYTXXVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2S/c1-21-14(20)12-6-9(7-17-12)13-8-22-15(19-13)18-11-4-2-10(16)3-5-11/h2-8,17H,1H3,(H,18,19).
What are the key properties of methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate?
methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 89304154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).