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

C25H25N3O7S2 — CID 144982128

IUPAC1-(4-sulfamoylbenzoyl)oxyethyl 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)OC(C)OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O7S2/c1-14(2)13-33-21-10-7-18(11-19(21)12-26)23-28-15(3)22(36-23)25(30)35-16(4)34-24(29)17-5-8-20(9-6-17)37(27,31)32/h5-11,14,16H,13H2,1-4H3,(H2,27,31,32)
InChIKeyKYMNAOGCMXEOCL-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.03
Rot. Bonds9

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

1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 144982128) has the molecular formula C25H25N3O7S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID144982128
Molecular FormulaC25H25N3O7S2
Molecular Weight543.62 g/mol
Exact Mass543.11
IUPAC Name1-(4-sulfamoylbenzoyl)oxyethyl 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)OC(C)OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C25H25N3O7S2/c1-14(2)13-33-21-10-7-18(11-19(21)12-26)23-28-15(3)22(36-23)25(30)35-16(4)34-24(29)17-5-8-20(9-6-17)37(27,31)32/h5-11,14,16H,13H2,1-4H3,(H2,27,31,32)
InChIKeyKYMNAOGCMXEOCL-UHFFFAOYSA-N
XLogP4.03
TPSA158.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
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
3-imidazol-1-ylpropyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 166225037
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
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-[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-methylpropyl 4-methyl-2-[4-(2-methylpropoxy)-3-nitrophenyl]-1,3-thiazole-5-carboxylate
CID 19965092
2-[3-cyano-4-(2-methylpropoxy)phenyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 172511046
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 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 144982128) is 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 1-(4-sulfamoylbenzoyl)oxyethyl 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)OC(C)OC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KYMNAOGCMXEOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7S2/c1-14(2)13-33-21-10-7-18(11-19(21)12-26)23-28-15(3)22(36-23)25(30)35-16(4)34-24(29)17-5-8-20(9-6-17)37(27,31)32/h5-11,14,16H,13H2,1-4H3,(H2,27,31,32).
What are the key properties of 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate?
1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylbenzoyl)oxyethyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 144982128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).