(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C21H22N4O2S2 — CID 6902758

IUPAC(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/C=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C2CCCCC2)s1
InChIInChI=1S/C21H22N4O2S2/c1-15-7-12-19(29-15)13-22-24-20(16-8-10-18(11-9-16)25(26)27)14-28-21(24)23-17-5-3-2-4-6-17/h7-14,17H,2-6H2,1H3/b22-13+,23-21-
InChIKeyPOXLGGBJROQUOE-ISURTVLTSA-N
MW426.57 g/mol
LogP5.61
Rot. Bonds5

About (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine

(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 6902758) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID6902758
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/C=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C2CCCCC2)s1
InChIInChI=1S/C21H22N4O2S2/c1-15-7-12-19(29-15)13-22-24-20(16-8-10-18(11-9-16)25(26)27)14-28-21(24)23-17-5-3-2-4-6-17/h7-14,17H,2-6H2,1H3/b22-13+,23-21-
InChIKeyPOXLGGBJROQUOE-ISURTVLTSA-N
XLogP5.61
TPSA72.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-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)-4-(5-bromothiophen-2-yl)-3-[(E)-(2-nitrophenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 6904245
(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-nitrophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine;hydrobromide
CID 90675462
(E)-3-[(E)-(4-nitrophenyl)methylideneamino]-N,4-diphenyl-1,3-thiazol-2-imine
CID 139219990
N-(2,4-difluorophenyl)-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23794634
N-(4-fluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23828751
N-(2,4-difluorophenyl)-3-[1-(4-methyl-3-nitrophenyl)ethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 23903806
N-(4-fluorophenyl)-4-(4-nitrophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23906285
N,4-bis(4-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23989016

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 6902758) is (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(/C=N/n2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C2CCCCC2)s1.
What is the InChIKey of (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is POXLGGBJROQUOE-ISURTVLTSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-15-7-12-19(29-15)13-22-24-20(16-8-10-18(11-9-16)25(26)27)14-28-21(24)23-17-5-3-2-4-6-17/h7-14,17H,2-6H2,1H3/b22-13+,23-21-.
What are the key properties of (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
(E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 426.57 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6902758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).