(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine

C16H13ClFN3S2 — CID 6902651

IUPAC(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccs2)n1/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN3S2/c1-2-19-16-21(14(10-23-16)15-7-4-8-22-15)20-9-11-12(17)5-3-6-13(11)18/h3-10H,2H2,1H3/b19-16-,20-9+
InChIKeyGDBWRSQVUVALDL-PNOQPUHPSA-N
MW365.89 g/mol
LogP4.87
Rot. Bonds4

About (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine

(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 6902651) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID6902651
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC Name(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccs2)n1/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFN3S2/c1-2-19-16-21(14(10-23-16)15-7-4-8-22-15)20-9-11-12(17)5-3-6-13(11)18/h3-10H,2H2,1H3/b19-16-,20-9+
InChIKeyGDBWRSQVUVALDL-PNOQPUHPSA-N
XLogP4.87
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 6902651) is (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cccs2)n1/N=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is GDBWRSQVUVALDL-PNOQPUHPSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c1-2-19-16-21(14(10-23-16)15-7-4-8-22-15)20-9-11-12(17)5-3-6-13(11)18/h3-10H,2H2,1H3/b19-16-,20-9+.
What are the key properties of (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine?
(E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 365.89 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-N-ethyl-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 6902651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).