(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine

C19H15Cl2N3S — CID 90675475

IUPAC(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3S/c1-2-11-24-18(15-5-9-17(21)10-6-15)13-25-19(24)23-22-12-14-3-7-16(20)8-4-14/h2-10,12-13H,1,11H2/b22-12+,23-19-
InChIKeyPEPBQKSRHUTNFK-LNHBQHCISA-N
MW388.32 g/mol
LogP5.64
Rot. Bonds5

About (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine

(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 90675475) has the molecular formula C19H15Cl2N3S and a molecular weight of 388.32 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID90675475
Molecular FormulaC19H15Cl2N3S
Molecular Weight388.32 g/mol
Exact Mass387.04
IUPAC Name(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3S/c1-2-11-24-18(15-5-9-17(21)10-6-15)13-25-19(24)23-22-12-14-3-7-16(20)8-4-14/h2-10,12-13H,1,11H2/b22-12+,23-19-
InChIKeyPEPBQKSRHUTNFK-LNHBQHCISA-N
XLogP5.64
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine (CID 90675475) is (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is PEPBQKSRHUTNFK-LNHBQHCISA-N. The full InChI is InChI=1S/C19H15Cl2N3S/c1-2-11-24-18(15-5-9-17(21)10-6-15)13-25-19(24)23-22-12-14-3-7-16(20)8-4-14/h2-10,12-13H,1,11H2/b22-12+,23-19-.
What are the key properties of (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine?
(E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 388.32 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N-[(E)-(4-chlorophenyl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 90675475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).