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

C23H20BrN3OS — CID 90675503

IUPAC(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C\C=C\c1ccco1
InChIInChI=1S/C23H19N3OS.BrH/c1-2-14-26-22(20-12-11-18-7-3-4-8-19(18)16-20)17-28-23(26)25-24-13-5-9-21-10-6-15-27-21;/h2-13,15-17H,1,14H2;1H/b9-5+,24-13+,25-23-;
InChIKeyKNSJNBBBFRZCID-QAHSZDQVSA-N
MW466.40 g/mol
LogP6.33
Rot. Bonds6

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

(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675503) has the molecular formula C23H20BrN3OS and a molecular weight of 466.40 g/mol. Its IUPAC name is (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675503
Molecular FormulaC23H20BrN3OS
Molecular Weight466.40 g/mol
Exact Mass465.05
IUPAC Name(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C\C=C\c1ccco1
InChIInChI=1S/C23H19N3OS.BrH/c1-2-14-26-22(20-12-11-18-7-3-4-8-19(18)16-20)17-28-23(26)25-24-13-5-9-21-10-6-15-27-21;/h2-13,15-17H,1,14H2;1H/b9-5+,24-13+,25-23-;
InChIKeyKNSJNBBBFRZCID-QAHSZDQVSA-N
XLogP6.33
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide (CID 90675503) is (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C\C=C\c1ccco1.
What is the InChIKey of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is KNSJNBBBFRZCID-QAHSZDQVSA-N. The full InChI is InChI=1S/C23H19N3OS.BrH/c1-2-14-26-22(20-12-11-18-7-3-4-8-19(18)16-20)17-28-23(26)25-24-13-5-9-21-10-6-15-27-21;/h2-13,15-17H,1,14H2;1H/b9-5+,24-13+,25-23-;.
What are the key properties of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide?
(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 466.40 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-naphthalen-2-yl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90675503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).