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

C16H14FN3OS — CID 135859763

IUPAC1-cyclopropyl-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)CN1C1CC1
InChIInChI=1S/C16H14FN3OS/c17-10-3-1-9(2-4-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-5-6-11/h1-4,8,11,18,21H,5-7H2/b18-15-
InChIKeyBIYRQBYWOGPTSR-SDXDJHTJSA-N
MW315.37 g/mol
LogP3.67
Rot. Bonds3

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

1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135859763) has the molecular formula C16H14FN3OS and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
PubChem CID135859763
Molecular FormulaC16H14FN3OS
Molecular Weight315.37 g/mol
Exact Mass315.08
IUPAC Name1-cyclopropyl-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)CN1C1CC1
InChIInChI=1S/C16H14FN3OS/c17-10-3-1-9(2-4-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-5-6-11/h1-4,8,11,18,21H,5-7H2/b18-15-
InChIKeyBIYRQBYWOGPTSR-SDXDJHTJSA-N
XLogP3.67
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.67
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-cyclopropyl-5-imino-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 135868978
1-cyclopentyl-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135653004
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135637099
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135872609
1-cyclopentyl-4-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725469
1-(4-fluorophenyl)-5-imino-4-(4-phenyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136652466
1-(4-bromophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol
CID 136725206
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-cyclopropyl-5-imino-2H-pyrrol-3-ol
CID 135859785
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-2H-pyrrol-3-ol
CID 135924967
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
4-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135872606

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol (CID 135859763) is 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-cyclopropyl-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)CN1C1CC1.
What is the InChIKey of 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is BIYRQBYWOGPTSR-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H14FN3OS/c17-10-3-1-9(2-4-10)12-8-22-16(19-12)14-13(21)7-20(15(14)18)11-5-6-11/h1-4,8,11,18,21H,5-7H2/b18-15-.
What are the key properties of 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol?
1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 315.37 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135859763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).