1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol

C15H13F2N3OS — CID 135888438

IUPAC1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2N3OS/c1-2-8-7-22-15(19-8)13-12(21)6-20(14(13)18)9-3-4-10(16)11(17)5-9/h3-5,7,18,21H,2,6H2,1H3/b18-14-
InChIKeyNLMIPKBKJLREQE-JXAWBTAJSA-N
MW321.35 g/mol
LogP3.75
Rot. Bonds3

About 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol

1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135888438) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135888438
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2N3OS/c1-2-8-7-22-15(19-8)13-12(21)6-20(14(13)18)9-3-4-10(16)11(17)5-9/h3-5,7,18,21H,2,6H2,1H3/b18-14-
InChIKeyNLMIPKBKJLREQE-JXAWBTAJSA-N
XLogP3.75
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.75
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 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135888438) is 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(CC)cs2)=C(O)CN1c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is NLMIPKBKJLREQE-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-2-8-7-22-15(19-8)13-12(21)6-20(14(13)18)9-3-4-10(16)11(17)5-9/h3-5,7,18,21H,2,6H2,1H3/b18-14-.
What are the key properties of 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 321.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-(4-ethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135888438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).