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

C21H22N4O2S2 — CID 2368179

IUPACN-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-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-APIPAJBNSA-N
MW426.57 g/mol
LogP5.61
Rot. Bonds5

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

N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 2368179) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID2368179
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(C=Nn2c(-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-APIPAJBNSA-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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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 2368179) is N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is Cc1ccc(C=Nn2c(-c3ccc([N+](=O)[O-])cc3)cs/c2=N\C2CCCCC2)s1.
What is the InChIKey of N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is POXLGGBJROQUOE-APIPAJBNSA-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 N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine?
N-cyclohexyl-3-[(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 N-cyclohexyl-3-[(5-methylthiophen-2-yl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2368179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).