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

C17H18FN3OS — CID 136725656

IUPAC4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-10-11(2)23-17(20-10)15-14(22)9-21(16(15)19)8-7-12-3-5-13(18)6-4-12/h3-6,19,22H,7-9H2,1-2H3/b19-16-
InChIKeyTXPZVRKSRQMCJI-MNDPQUGUSA-N
MW331.42 g/mol
LogP3.70
Rot. Bonds4

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

4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 136725656) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
PubChem CID136725656
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCc1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-10-11(2)23-17(20-10)15-14(22)9-21(16(15)19)8-7-12-3-5-13(18)6-4-12/h3-6,19,22H,7-9H2,1-2H3/b19-16-
InChIKeyTXPZVRKSRQMCJI-MNDPQUGUSA-N
XLogP3.70
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.70
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-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol (CID 136725656) is 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1CCc1ccc(F)cc1.
What is the InChIKey of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is TXPZVRKSRQMCJI-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-10-11(2)23-17(20-10)15-14(22)9-21(16(15)19)8-7-12-3-5-13(18)6-4-12/h3-6,19,22H,7-9H2,1-2H3/b19-16-.
What are the key properties of 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol?
4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 331.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[2-(4-fluorophenyl)ethyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136725656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).