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

C19H20BrN3O2S — CID 90675484

IUPAC(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccco1.O
InChIInChI=1S/C19H17N3OS.BrH.H2O/c1-2-13-22-18(16-8-4-3-5-9-16)15-24-19(22)21-20-12-6-10-17-11-7-14-23-17;;/h2-12,14-15H,1,13H2;1H;1H2/b10-6+,20-12+,21-19-;;
InChIKeyOKNVBMVQCUWTPN-RKZAGPEMSA-N
MW434.36 g/mol
LogP4.35
Rot. Bonds6

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

(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide (PubChem CID 90675484) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide.

Molecular Properties

Compound Name(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
PubChem CID90675484
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide
SMILESBr.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccco1.O
InChIInChI=1S/C19H17N3OS.BrH.H2O/c1-2-13-22-18(16-8-4-3-5-9-16)15-24-19(22)21-20-12-6-10-17-11-7-14-23-17;;/h2-12,14-15H,1,13H2;1H;1H2/b10-6+,20-12+,21-19-;;
InChIKeyOKNVBMVQCUWTPN-RKZAGPEMSA-N
XLogP4.35
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.35
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-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The IUPAC name of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide (CID 90675484) is (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide.
What is the SMILES notation for (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The canonical SMILES for (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide is Br.C=CCn1c(-c2ccccc2)cs/c1=N\N=C\C=C\c1ccco1.O.
What is the InChIKey of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
The InChIKey is OKNVBMVQCUWTPN-RKZAGPEMSA-N. The full InChI is InChI=1S/C19H17N3OS.BrH.H2O/c1-2-13-22-18(16-8-4-3-5-9-16)15-24-19(22)21-20-12-6-10-17-11-7-14-23-17;;/h2-12,14-15H,1,13H2;1H;1H2/b10-6+,20-12+,21-19-;;.
What are the key properties of (E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide?
(E)-N-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide has a molecular weight of 434.36 g/mol, XLogP of 4.35, 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-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine;hydrate;hydrobromide is sourced from PubChem (CID 90675484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).