1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

C19H13BrFN3OS — CID 136725206

IUPAC1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrFN3OS/c20-12-3-7-14(8-4-12)24-9-16(25)17(18(24)22)19-23-15(10-26-19)11-1-5-13(21)6-2-11/h1-8,10,22,25H,9H2/b22-18-
InChIKeyACUDTVLRWMBHLY-PYCFMQQDSA-N
MW430.30 g/mol
LogP5.48
Rot. Bonds3

About 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol

1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136725206) has the molecular formula C19H13BrFN3OS and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID136725206
Molecular FormulaC19H13BrFN3OS
Molecular Weight430.30 g/mol
Exact Mass428.99
IUPAC Name1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(Br)cc1
InChIInChI=1S/C19H13BrFN3OS/c20-12-3-7-14(8-4-12)24-9-16(25)17(18(24)22)19-23-15(10-26-19)11-1-5-13(21)6-2-11/h1-8,10,22,25H,9H2/b22-18-
InChIKeyACUDTVLRWMBHLY-PYCFMQQDSA-N
XLogP5.48
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(4-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725188
1-[4-(diethylamino)phenyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725128
1-(4-bromophenyl)-4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135653135
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872618
4-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-propan-2-ylphenyl)-2H-pyrrol-3-ol
CID 135869050
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-3-ol
CID 135510249
1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 135859763
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-1-(4-piperidin-1-ylphenyl)-2H-pyrrol-3-ol
CID 135507106
5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-3-ol
CID 135653066
1-(4-anilinophenyl)-4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725294

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 136725206) is 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccc(F)cc3)cs2)=C(O)CN1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is ACUDTVLRWMBHLY-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H13BrFN3OS/c20-12-3-7-14(8-4-12)24-9-16(25)17(18(24)22)19-23-15(10-26-19)11-1-5-13(21)6-2-11/h1-8,10,22,25H,9H2/b22-18-.
What are the key properties of 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 430.30 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).