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

C16H16FN3OS — CID 135888432

IUPAC4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN3OS/c1-2-12-9-22-16(19-12)14-13(21)8-20(15(14)18)7-10-3-5-11(17)6-4-10/h3-6,9,18,21H,2,7-8H2,1H3/b18-15-
InChIKeyJWBWDMJTGMPVQU-SDXDJHTJSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds4

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

4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135888432) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
PubChem CID135888432
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1Cc1ccc(F)cc1
InChIInChI=1S/C16H16FN3OS/c1-2-12-9-22-16(19-12)14-13(21)8-20(15(14)18)7-10-3-5-11(17)6-4-10/h3-6,9,18,21H,2,7-8H2,1H3/b18-15-
InChIKeyJWBWDMJTGMPVQU-SDXDJHTJSA-N
XLogP3.61
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
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-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol (CID 135888432) is 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1Cc1ccc(F)cc1.
What is the InChIKey of 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is JWBWDMJTGMPVQU-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-2-12-9-22-16(19-12)14-13(21)8-20(15(14)18)7-10-3-5-11(17)6-4-10/h3-6,9,18,21H,2,7-8H2,1H3/b18-15-.
What are the key properties of 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol?
4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 317.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-1,3-thiazol-2-yl)-1-[(4-fluorophenyl)methyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135888432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).