(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

C19H15N5O4S2 — CID 90675455

IUPAC(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
SMILESC=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H15N5O4S2/c1-2-12-22-17(14-5-7-15(8-6-14)23(25)26)13-29-19(22)21-20-11-3-4-16-9-10-18(30-16)24(27)28/h2-11,13H,1,12H2/b4-3+,20-11+,21-19-
InChIKeyXBTQJVHMBFVQGV-XJIJWBGUSA-N
MW441.49 g/mol
LogP4.88
Rot. Bonds8

About (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

(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 (PubChem CID 90675455) has the molecular formula C19H15N5O4S2 and a molecular weight of 441.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90675455
Molecular FormulaC19H15N5O4S2
Molecular Weight441.49 g/mol
Exact Mass441.06
IUPAC Name(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
SMILESC=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C19H15N5O4S2/c1-2-12-22-17(14-5-7-15(8-6-14)23(25)26)13-29-19(22)21-20-11-3-4-16-9-10-18(30-16)24(27)28/h2-11,13H,1,12H2/b4-3+,20-11+,21-19-
InChIKeyXBTQJVHMBFVQGV-XJIJWBGUSA-N
XLogP4.88
TPSA115.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-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
(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
(2Z)-3-[(4-nitrophenyl)methyl]-2-[(E)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127039843
(2Z)-3-[(2-nitrophenyl)methyl]-2-[(Z)-1-thiophen-2-ylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 127051676
(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
(E,Z)-N-iodo-N'-[(E)-2-(4-nitrophenyl)ethylideneamino]-1-thiophen-2-ylbut-2-ene-1,4-diimine
CID 173496412

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (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?
The InChIKey is XBTQJVHMBFVQGV-XJIJWBGUSA-N. The full InChI is InChI=1S/C19H15N5O4S2/c1-2-12-22-17(14-5-7-15(8-6-14)23(25)26)13-29-19(22)21-20-11-3-4-16-9-10-18(30-16)24(27)28/h2-11,13H,1,12H2/b4-3+,20-11+,21-19-.
What are the key properties of (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?
(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 has a molecular weight of 441.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90675455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).