2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

C24H19N3O4S — CID 4176315

IUPAC2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESCOc1cc(C=Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O
InChIInChI=1S/C24H19N3O4S/c1-15-3-6-17(7-4-15)22-23(18-8-10-19(11-9-18)27(29)30)32-24(26-22)25-14-16-5-12-20(28)21(13-16)31-2/h3-14,28H,1-2H3
InChIKeyYVGFCIAXXMCXLQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.16
Rot. Bonds6

About 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol

2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (PubChem CID 4176315) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
PubChem CID4176315
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
SMILESCOc1cc(C=Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O
InChIInChI=1S/C24H19N3O4S/c1-15-3-6-17(7-4-15)22-23(18-8-10-19(11-9-18)27(29)30)32-24(26-22)25-14-16-5-12-20(28)21(13-16)31-2/h3-14,28H,1-2H3
InChIKeyYVGFCIAXXMCXLQ-UHFFFAOYSA-N
XLogP6.16
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.16
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

2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 137089393
2-methoxy-6-[(Z)-[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135643526
2-[(4-methylphenyl)methylideneamino]-4-nitrophenol
CID 690997
4-[[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 4266617
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
4-[(2,5-dimethylphenyl)iminomethyl]-2-methoxyphenol
CID 620472
4-[(2,4-dimethylphenyl)iminomethyl]-2-methoxyphenol
CID 693352
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 4002276
2-bromo-4-[(E)-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 135624867
4-[(E)-(5,6-diphenyl-1,2,4-triazin-3-yl)iminomethyl]-2-methoxyphenol
CID 139228404
ethane;2-methoxy-4-nitrophenol
CID 91188946
N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 135495607

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The IUPAC name of 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol (CID 4176315) is 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The canonical SMILES for 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is COc1cc(C=Nc2nc(-c3ccc(C)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
The InChIKey is YVGFCIAXXMCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-15-3-6-17(7-4-15)22-23(18-8-10-19(11-9-18)27(29)30)32-24(26-22)25-14-16-5-12-20(28)21(13-16)31-2/h3-14,28H,1-2H3.
What are the key properties of 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol?
2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol has a molecular weight of 445.50 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol is sourced from PubChem (CID 4176315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).