1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

C14H11F2N3OS — CID 135632213

IUPAC1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3OS/c1-7-6-21-14(18-7)12-11(20)5-19(13(12)17)10-3-2-8(15)4-9(10)16/h2-4,6,17,20H,5H2,1H3/b17-13-
InChIKeyQPHAQLPXBLHLEY-LGMDPLHJSA-N
MW307.32 g/mol
LogP3.50
Rot. Bonds2

About 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol

1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 135632213) has the molecular formula C14H11F2N3OS and a molecular weight of 307.32 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
PubChem CID135632213
Molecular FormulaC14H11F2N3OS
Molecular Weight307.32 g/mol
Exact Mass307.06
IUPAC Name1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc(F)cc1F
InChIInChI=1S/C14H11F2N3OS/c1-7-6-21-14(18-7)12-11(20)5-19(13(12)17)10-3-2-8(15)4-9(10)16/h2-4,6,17,20H,5H2,1H3/b17-13-
InChIKeyQPHAQLPXBLHLEY-LGMDPLHJSA-N
XLogP3.50
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.50
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 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol (CID 135632213) is 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)cs2)=C(O)CN1c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is QPHAQLPXBLHLEY-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H11F2N3OS/c1-7-6-21-14(18-7)12-11(20)5-19(13(12)17)10-3-2-8(15)4-9(10)16/h2-4,6,17,20H,5H2,1H3/b17-13-.
What are the key properties of 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol?
1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 307.32 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 135632213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).