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

C15H13F2N3OS — CID 135653721

IUPAC1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3OS/c1-7-8(2)22-15(19-7)13-12(21)6-20(14(13)18)11-4-3-9(16)5-10(11)17/h3-5,18,21H,6H2,1-2H3/b18-14-
InChIKeyPEZPRSAZNHUBBK-JXAWBTAJSA-N
MW321.35 g/mol
LogP3.80
Rot. Bonds2

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

1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135653721) has the molecular formula C15H13F2N3OS and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
PubChem CID135653721
Molecular FormulaC15H13F2N3OS
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(F)cc1F
InChIInChI=1S/C15H13F2N3OS/c1-7-8(2)22-15(19-7)13-12(21)6-20(14(13)18)11-4-3-9(16)5-10(11)17/h3-5,18,21H,6H2,1-2H3/b18-14-
InChIKeyPEZPRSAZNHUBBK-JXAWBTAJSA-N
XLogP3.80
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.80
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-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol (CID 135653721) is 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc(C)c(C)s2)=C(O)CN1c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is PEZPRSAZNHUBBK-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H13F2N3OS/c1-7-8(2)22-15(19-7)13-12(21)6-20(14(13)18)11-4-3-9(16)5-10(11)17/h3-5,18,21H,6H2,1-2H3/b18-14-.
What are the key properties of 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol?
1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 321.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135653721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).