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

C16H15ClN4S — CID 135691174

IUPAC(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C16H15ClN4S/c1-2-18-16-21(20-10-14-4-3-9-19-14)15(11-22-16)12-5-7-13(17)8-6-12/h3-11,19H,2H2,1H3/b18-16-,20-10+
InChIKeyGNAAYHKLUPPGCB-PGEGIIPBSA-N
MW330.84 g/mol
LogP4.00
Rot. Bonds4

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

(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 135691174) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID135691174
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1ccc[nH]1
InChIInChI=1S/C16H15ClN4S/c1-2-18-16-21(20-10-14-4-3-9-19-14)15(11-22-16)12-5-7-13(17)8-6-12/h3-11,19H,2H2,1H3/b18-16-,20-10+
InChIKeyGNAAYHKLUPPGCB-PGEGIIPBSA-N
XLogP4.00
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.00
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-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 135691174) is (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccc(Cl)cc2)n1/N=C/c1ccc[nH]1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is GNAAYHKLUPPGCB-PGEGIIPBSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-2-18-16-21(20-10-14-4-3-9-19-14)15(11-22-16)12-5-7-13(17)8-6-12/h3-11,19H,2H2,1H3/b18-16-,20-10+.
What are the key properties of (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 330.84 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 135691174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).