5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

C21H24N2O4S — CID 175959479

IUPAC5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCCC=O
InChIInChI=1S/C21H24N2O4S/c1-14(2)13-27-18-8-7-16(11-17(18)12-22)20-23-15(3)19(28-20)21(25)26-10-6-4-5-9-24/h7-9,11,14H,4-6,10,13H2,1-3H3
InChIKeySLAXHCRUTVMRRC-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.55
Rot. Bonds10

About 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 175959479) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID175959479
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCCC=O
InChIInChI=1S/C21H24N2O4S/c1-14(2)13-27-18-8-7-16(11-17(18)12-22)20-23-15(3)19(28-20)21(25)26-10-6-4-5-9-24/h7-9,11,14H,4-6,10,13H2,1-3H3
InChIKeySLAXHCRUTVMRRC-UHFFFAOYSA-N
XLogP4.55
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 166225037
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 144982128
(5-bromo-4,4-difluoropentyl) 2-[3-ethynyl-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 177415564
2-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[2-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 156897052
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]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 152753455
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-[(E)-(2-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 172511048
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-N-(2-piperidin-1-ylethyl)-1,3-thiazole-5-carboxamide;hydrochloride
CID 156897061

Frequently Asked Questions

What is the IUPAC name of 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 175959479) is 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)OCCCCC=O.
What is the InChIKey of 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SLAXHCRUTVMRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)13-27-18-8-7-16(11-17(18)12-22)20-23-15(3)19(28-20)21(25)26-10-6-4-5-9-24/h7-9,11,14H,4-6,10,13H2,1-3H3.
What are the key properties of 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175959479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).