(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

C21H20BrN3S — CID 90675473

IUPAC(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccccc1
InChIInChI=1S/C21H19N3S.BrH/c1-2-16-24-20(19-13-7-4-8-14-19)17-25-21(24)23-22-15-9-12-18-10-5-3-6-11-18;/h2-15,17H,1,16H2;1H/b12-9+,22-15+,23-21-;
InChIKeyVOBSEJOYTQOIFQ-VDFNRXBBSA-N
MW426.38 g/mol
LogP5.58
Rot. Bonds6

About (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide

(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675473) has the molecular formula C21H20BrN3S and a molecular weight of 426.38 g/mol. Its IUPAC name is (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675473
Molecular FormulaC21H20BrN3S
Molecular Weight426.38 g/mol
Exact Mass425.06
IUPAC Name(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccccc1
InChIInChI=1S/C21H19N3S.BrH/c1-2-16-24-20(19-13-7-4-8-14-19)17-25-21(24)23-22-15-9-12-18-10-5-3-6-11-18;/h2-15,17H,1,16H2;1H/b12-9+,22-15+,23-21-;
InChIKeyVOBSEJOYTQOIFQ-VDFNRXBBSA-N
XLogP5.58
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.58
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_imine_B(3)', '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-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (CID 90675473) is (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccccc1.
What is the InChIKey of (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is VOBSEJOYTQOIFQ-VDFNRXBBSA-N. The full InChI is InChI=1S/C21H19N3S.BrH/c1-2-16-24-20(19-13-7-4-8-14-19)17-25-21(24)23-22-15-9-12-18-10-5-3-6-11-18;/h2-15,17H,1,16H2;1H/b12-9+,22-15+,23-21-;.
What are the key properties of (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
(E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 426.38 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90675473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).