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

C20H20BrN3OS2 — CID 90675457

IUPAC(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C20H19N3OS2.BrH/c1-3-13-23-19(16-8-10-17(24-2)11-9-16)15-26-20(23)22-21-12-4-6-18-7-5-14-25-18;/h3-12,14-15H,1,13H2,2H3;1H/b6-4+,21-12+,22-20-;
InChIKeyKCISRNZQHORMRO-APPDDKBKSA-N
MW462.44 g/mol
LogP5.65
Rot. Bonds7

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

(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675457) has the molecular formula C20H20BrN3OS2 and a molecular weight of 462.44 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675457
Molecular FormulaC20H20BrN3OS2
Molecular Weight462.44 g/mol
Exact Mass461.02
IUPAC Name(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C20H19N3OS2.BrH/c1-3-13-23-19(16-8-10-17(24-2)11-9-16)15-26-20(23)22-21-12-4-6-18-7-5-14-25-18;/h3-12,14-15H,1,13H2,2H3;1H/b6-4+,21-12+,22-20-;
InChIKeyKCISRNZQHORMRO-APPDDKBKSA-N
XLogP5.65
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The IUPAC name of (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (CID 90675457) is (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The canonical SMILES for (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide is Br.C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\N=C\C=C\c1cccs1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is KCISRNZQHORMRO-APPDDKBKSA-N. The full InChI is InChI=1S/C20H19N3OS2.BrH/c1-3-13-23-19(16-8-10-17(24-2)11-9-16)15-26-20(23)22-21-12-4-6-18-7-5-14-25-18;/h3-12,14-15H,1,13H2,2H3;1H/b6-4+,21-12+,22-20-;.
What are the key properties of (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
(E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide has a molecular weight of 462.44 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide is sourced from PubChem (CID 90675457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).