N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

C24H20N4O3S — CID 110338645

IUPACN-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccccc1COc1ccccc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C24H20N4O3S/c1-17-6-2-3-8-20(17)15-31-23-9-5-4-7-19(23)14-25-27-24-26-22(16-32-24)18-10-12-21(13-11-18)28(29)30/h2-14,16H,15H2,1H3,(H,26,27)/b25-14+
InChIKeySYRRJPNPZGZFPL-AFUMVMLFSA-N
MW444.52 g/mol
LogP6.05
Rot. Bonds8

About N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 110338645) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID110338645
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC NameN-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
SMILESCc1ccccc1COc1ccccc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C24H20N4O3S/c1-17-6-2-3-8-20(17)15-31-23-9-5-4-7-19(23)14-25-27-24-26-22(16-32-24)18-10-12-21(13-11-18)28(29)30/h2-14,16H,15H2,1H3,(H,26,27)/b25-14+
InChIKeySYRRJPNPZGZFPL-AFUMVMLFSA-N
XLogP6.05
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 56.05
H-Bond Donors ≤ 51
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

N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339591
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339285
N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578768
4-(4-chlorophenyl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 73385550
4-(4-nitrophenyl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340860
N-[(E)-(2-hexoxyphenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110339479
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579122
4-(4-fluorophenyl)-N-[(Z)-(2-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42459700
N-(4-methylphenyl)-2-[2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 168578363
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579175
N-[(4-fluorophenyl)methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 5182877
N-[[2-[3-(dimethylamino)propoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579344

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine (CID 110338645) is N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is Cc1ccccc1COc1ccccc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is SYRRJPNPZGZFPL-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-17-6-2-3-8-20(17)15-31-23-9-5-4-7-19(23)14-25-27-24-26-22(16-32-24)18-10-12-21(13-11-18)28(29)30/h2-14,16H,15H2,1H3,(H,26,27)/b25-14+.
What are the key properties of N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 444.52 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110338645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).