4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol

C17H18FN3OS — CID 135859782

IUPAC4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-17(2,3)13-9-23-16(20-13)14-12(22)8-21(15(14)19)11-6-4-10(18)5-7-11/h4-7,9,19,22H,8H2,1-3H3/b19-15-
InChIKeyJSWSOSDKCQZWQW-CYVLTUHYSA-N
MW331.42 g/mol
LogP4.35
Rot. Bonds2

About 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol

4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135859782) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135859782
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-17(2,3)13-9-23-16(20-13)14-12(22)8-21(15(14)19)11-6-4-10(18)5-7-11/h4-7,9,19,22H,8H2,1-3H3/b19-15-
InChIKeyJSWSOSDKCQZWQW-CYVLTUHYSA-N
XLogP4.35
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.35
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-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol (CID 135859782) is 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C(C)(C)C)cs2)=C(O)CN1c1ccc(F)cc1.
What is the InChIKey of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is JSWSOSDKCQZWQW-CYVLTUHYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-17(2,3)13-9-23-16(20-13)14-12(22)8-21(15(14)19)11-6-4-10(18)5-7-11/h4-7,9,19,22H,8H2,1-3H3/b19-15-.
What are the key properties of 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 331.42 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135859782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).