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

C19H17BrN4O2S2 — CID 90675462

IUPAC(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C19H16N4O2S2.BrH/c1-2-12-22-18(15-7-9-16(10-8-15)23(24)25)14-27-19(22)21-20-11-3-5-17-6-4-13-26-17;/h2-11,13-14H,1,12H2;1H/b5-3+,20-11+,21-19-;
InChIKeySCDARGHOYFEKCR-BFWDJAKLSA-N
MW477.41 g/mol
LogP5.55
Rot. Bonds7

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

(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (PubChem CID 90675462) has the molecular formula C19H17BrN4O2S2 and a molecular weight of 477.41 g/mol. Its IUPAC name is (E)-4-(4-nitrophenyl)-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-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
PubChem CID90675462
Molecular FormulaC19H17BrN4O2S2
Molecular Weight477.41 g/mol
Exact Mass476.00
IUPAC Name(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
SMILESBr.C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1
InChIInChI=1S/C19H16N4O2S2.BrH/c1-2-12-22-18(15-7-9-16(10-8-15)23(24)25)14-27-19(22)21-20-11-3-5-17-6-4-13-26-17;/h2-11,13-14H,1,12H2;1H/b5-3+,20-11+,21-19-;
InChIKeySCDARGHOYFEKCR-BFWDJAKLSA-N
XLogP5.55
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675446
(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675454
(E)-4-(4-nitrophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675455
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675445
(E)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3,4-diphenyl-1,3-thiazol-2-imine
CID 90675447
(E)-4-(4-chlorophenyl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 90675451
(2Z)-3-[(4-nitrophenyl)methyl]-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127039843
(2Z)-3-[(3-nitrophenyl)methyl]-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127051679
N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23906285
(E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675463
N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-2-ylpropan-2-yl)butan-1-amine
CID 9906235
N-ethyl-4-(4-nitrophenyl)-N-(1-thiophen-3-ylpropan-2-yl)butan-1-amine
CID 19026409

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-nitrophenyl)-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-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide (CID 90675462) is (E)-4-(4-nitrophenyl)-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-nitrophenyl)-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-nitrophenyl)-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([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1cccs1.
What is the InChIKey of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
The InChIKey is SCDARGHOYFEKCR-BFWDJAKLSA-N. The full InChI is InChI=1S/C19H16N4O2S2.BrH/c1-2-12-22-18(15-7-9-16(10-8-15)23(24)25)14-27-19(22)21-20-11-3-5-17-6-4-13-26-17;/h2-11,13-14H,1,12H2;1H/b5-3+,20-11+,21-19-;.
What are the key properties of (E)-4-(4-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide?
(E)-4-(4-nitrophenyl)-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 477.41 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-nitrophenyl)-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 90675462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).