N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C19H18N4O4S — CID 110339285

IUPACN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCOc1c(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cccc1OC
InChIInChI=1S/C19H18N4O4S/c1-3-27-18-14(5-4-6-17(18)26-2)11-20-22-19-21-16(12-28-19)13-7-9-15(10-8-13)23(24)25/h4-12H,3H2,1-2H3,(H,21,22)/b20-11+
InChIKeyKMDORHOZRBTLNI-RGVLZGJSSA-N
MW398.44 g/mol
LogP4.57
Rot. Bonds8

About N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 110339285) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID110339285
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCCOc1c(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cccc1OC
InChIInChI=1S/C19H18N4O4S/c1-3-27-18-14(5-4-6-17(18)26-2)11-20-22-19-21-16(12-28-19)13-7-9-15(10-8-13)23(24)25/h4-12H,3H2,1-2H3,(H,21,22)/b20-11+
InChIKeyKMDORHOZRBTLNI-RGVLZGJSSA-N
XLogP4.57
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
N-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 74170624
N-[(3-methoxy-2-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577257
N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110338645
N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339591
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506616
2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579164
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532539
N-[(Z)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
CID 110535173

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 110339285) is N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is CCOc1c(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cccc1OC.
What is the InChIKey of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is KMDORHOZRBTLNI-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-27-18-14(5-4-6-17(18)26-2)11-20-22-19-21-16(12-28-19)13-7-9-15(10-8-13)23(24)25/h4-12H,3H2,1-2H3,(H,21,22)/b20-11+.
What are the key properties of N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 398.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110339285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).