(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

C15H13FN4S — CID 135439852

IUPAC(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+
InChIKeyOBQAXIYHLNHMPE-GSICKLFPSA-N
MW300.36 g/mol
LogP3.10
Rot. Bonds3

About (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 135439852) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID135439852
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+
InChIKeyOBQAXIYHLNHMPE-GSICKLFPSA-N
XLogP3.10
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
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 (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 135439852) is (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1.
What is the InChIKey of (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is OBQAXIYHLNHMPE-GSICKLFPSA-N. The full InChI is InChI=1S/C15H13FN4S/c1-17-15-20(19-9-11-5-4-8-18-11)14(10-21-15)12-6-2-3-7-13(12)16/h2-10,18H,1H3/b17-15-,19-9+.
What are the key properties of (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 300.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-fluorophenyl)-N-methyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 135439852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).