4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol

C20H12F5N3OS — CID 135888374

IUPAC4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F5N3OS/c21-13-5-4-10(6-14(13)22)15-9-30-19(27-15)17-16(29)8-28(18(17)26)12-3-1-2-11(7-12)20(23,24)25/h1-7,9,26,29H,8H2/b26-18-
InChIKeyJCPUBVMAJMLKTJ-ITYLOYPMSA-N
MW437.39 g/mol
LogP5.87
Rot. Bonds3

About 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol

4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol (PubChem CID 135888374) has the molecular formula C20H12F5N3OS and a molecular weight of 437.39 g/mol. Its IUPAC name is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
PubChem CID135888374
Molecular FormulaC20H12F5N3OS
Molecular Weight437.39 g/mol
Exact Mass437.06
IUPAC Name4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F5N3OS/c21-13-5-4-10(6-14(13)22)15-9-30-19(27-15)17-16(29)8-28(18(17)26)12-3-1-2-11(7-12)20(23,24)25/h1-7,9,26,29H,8H2/b26-18-
InChIKeyJCPUBVMAJMLKTJ-ITYLOYPMSA-N
XLogP5.87
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol (CID 135888374) is 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)c(F)c3)cs2)=C(O)CN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol?
The InChIKey is JCPUBVMAJMLKTJ-ITYLOYPMSA-N. The full InChI is InChI=1S/C20H12F5N3OS/c21-13-5-4-10(6-14(13)22)15-9-30-19(27-15)17-16(29)8-28(18(17)26)12-3-1-2-11(7-12)20(23,24)25/h1-7,9,26,29H,8H2/b26-18-.
What are the key properties of 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol?
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol has a molecular weight of 437.39 g/mol, XLogP of 5.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135888374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).