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

C19H13ClFN3OS — CID 135888415

IUPAC4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3Cl)cs2)=C(O)CN1c1cccc(F)c1
InChIInChI=1S/C19H13ClFN3OS/c20-14-7-2-1-6-13(14)15-10-26-19(23-15)17-16(25)9-24(18(17)22)12-5-3-4-11(21)8-12/h1-8,10,22,25H,9H2/b22-18-
InChIKeyVKEHQSZQTHFSTR-PYCFMQQDSA-N
MW385.85 g/mol
LogP5.37
Rot. Bonds3

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

4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135888415) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135888415
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(-c3ccccc3Cl)cs2)=C(O)CN1c1cccc(F)c1
InChIInChI=1S/C19H13ClFN3OS/c20-14-7-2-1-6-13(14)15-10-26-19(23-15)17-16(25)9-24(18(17)22)12-5-3-4-11(21)8-12/h1-8,10,22,25H,9H2/b22-18-
InChIKeyVKEHQSZQTHFSTR-PYCFMQQDSA-N
XLogP5.37
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.37
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-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol (CID 135888415) is 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(-c3ccccc3Cl)cs2)=C(O)CN1c1cccc(F)c1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is VKEHQSZQTHFSTR-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-14-7-2-1-6-13(14)15-10-26-19(23-15)17-16(25)9-24(18(17)22)12-5-3-4-11(21)8-12/h1-8,10,22,25H,9H2/b22-18-.
What are the key properties of 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol?
4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 385.85 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-(3-fluorophenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135888415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).