ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate

C20H18FN3O4S — CID 7616498

IUPACethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2nc(C)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S/c1-4-28-19(27)14-11(3)23-16(15(14)12-5-7-13(21)8-6-12)17(25)18(26)24-20-22-10(2)9-29-20/h5-9,23H,4H2,1-3H3,(H,22,24,26)
InChIKeyHQLAHGUHYKLOBC-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7616498) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7616498
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Nameethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2nc(C)cs2)c1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4S/c1-4-28-19(27)14-11(3)23-16(15(14)12-5-7-13(21)8-6-12)17(25)18(26)24-20-22-10(2)9-29-20/h5-9,23H,4H2,1-3H3,(H,22,24,26)
InChIKeyHQLAHGUHYKLOBC-UHFFFAOYSA-N
XLogP3.89
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate (CID 7616498) is ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)Nc2nc(C)cs2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is HQLAHGUHYKLOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c1-4-28-19(27)14-11(3)23-16(15(14)12-5-7-13(21)8-6-12)17(25)18(26)24-20-22-10(2)9-29-20/h5-9,23H,4H2,1-3H3,(H,22,24,26).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).