ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate

C25H24FN3O3S — CID 4994811

IUPACethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C
InChIInChI=1S/C25H24FN3O3S/c1-4-32-24(31)19-14-21(17-6-8-18(26)9-7-17)29(16(19)3)12-11-23(30)28-25-27-20-10-5-15(2)13-22(20)33-25/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,28,30)
InChIKeyOQWZZMALTFHMNI-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.73
Rot. Bonds7

About ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate

ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate (PubChem CID 4994811) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate
PubChem CID4994811
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Nameethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C
InChIInChI=1S/C25H24FN3O3S/c1-4-32-24(31)19-14-21(17-6-8-18(26)9-7-17)29(16(19)3)12-11-23(30)28-25-27-20-10-5-15(2)13-22(20)33-25/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,28,30)
InChIKeyOQWZZMALTFHMNI-UHFFFAOYSA-N
XLogP5.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate (CID 4994811) is ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2)n(CCC(=O)Nc2nc3ccc(C)cc3s2)c1C.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate?
The InChIKey is OQWZZMALTFHMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-4-32-24(31)19-14-21(17-6-8-18(26)9-7-17)29(16(19)3)12-11-23(30)28-25-27-20-10-5-15(2)13-22(20)33-25/h5-10,13-14H,4,11-12H2,1-3H3,(H,27,28,30).
What are the key properties of ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-2-methyl-1-[3-[(6-methyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]pyrrole-3-carboxylate is sourced from PubChem (CID 4994811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).