2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

C24H24N4O4S — CID 172511046

IUPAC2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc(-c3ccc(OCC(C)C)c(C#N)c3)nc2C)ccc1O
InChIInChI=1S/C24H24N4O4S/c1-14(2)13-32-20-8-6-17(10-18(20)11-25)24-27-15(3)22(33-24)23(30)28-26-12-16-5-7-19(29)21(9-16)31-4/h5-10,12,14,29H,13H2,1-4H3,(H,28,30)/b26-12+
InChIKeyNZVUVBSSIYZSNW-RPPGKUMJSA-N
MW464.55 g/mol
LogP4.50
Rot. Bonds8

About 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide

2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 172511046) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID172511046
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2sc(-c3ccc(OCC(C)C)c(C#N)c3)nc2C)ccc1O
InChIInChI=1S/C24H24N4O4S/c1-14(2)13-32-20-8-6-17(10-18(20)11-25)24-27-15(3)22(33-24)23(30)28-26-12-16-5-7-19(29)21(9-16)31-4/h5-10,12,14,29H,13H2,1-4H3,(H,28,30)/b26-12+
InChIKeyNZVUVBSSIYZSNW-RPPGKUMJSA-N
XLogP4.50
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-[(E)-(2-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 172511048
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91755067
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 136508352
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 175959479
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[[4-(dimethylamino)oxan-4-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897069

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide (CID 172511046) is 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is COc1cc(/C=N/NC(=O)c2sc(-c3ccc(OCC(C)C)c(C#N)c3)nc2C)ccc1O.
What is the InChIKey of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is NZVUVBSSIYZSNW-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-14(2)13-32-20-8-6-17(10-18(20)11-25)24-27-15(3)22(33-24)23(30)28-26-12-16-5-7-19(29)21(9-16)31-4/h5-10,12,14,29H,13H2,1-4H3,(H,28,30)/b26-12+.
What are the key properties of 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide?
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 464.55 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 172511046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).