2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid

C25H26N6O3S — CID 19029460

IUPAC2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1s/c(=N\C(=O)C(C)(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIInChI=1S/C25H26N6O3S/c1-5-19-20(22(32)33)31(24(35-19)26-23(34)25(2,3)4)14-15-10-12-16(13-11-15)17-8-6-7-9-18(17)21-27-29-30-28-21/h6-13H,5,14H2,1-4H3,(H,32,33)(H,27,28,29,30)/b26-24-
InChIKeyRVQXMYPYSFAHQY-LCUIJRPUSA-N
MW490.59 g/mol
LogP4.18
Rot. Bonds6

About 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid

2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 19029460) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID19029460
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCc1s/c(=N\C(=O)C(C)(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIInChI=1S/C25H26N6O3S/c1-5-19-20(22(32)33)31(24(35-19)26-23(34)25(2,3)4)14-15-10-12-16(13-11-15)17-8-6-7-9-18(17)21-27-29-30-28-21/h6-13H,5,14H2,1-4H3,(H,32,33)(H,27,28,29,30)/b26-24-
InChIKeyRVQXMYPYSFAHQY-LCUIJRPUSA-N
XLogP4.18
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54529707
ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 139663833
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19036069
CID 68920920
CID 68920920
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide
CID 19029548
5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
CID 19029619
ethyl 5-(2-hydroxypropan-2-yl)-2-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 143199226
N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
CID 19029442

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 19029460) is 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is CCc1s/c(=N\C(=O)C(C)(C)C)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RVQXMYPYSFAHQY-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-5-19-20(22(32)33)31(24(35-19)26-23(34)25(2,3)4)14-15-10-12-16(13-11-15)17-8-6-7-9-18(17)21-27-29-30-28-21/h6-13H,5,14H2,1-4H3,(H,32,33)(H,27,28,29,30)/b26-24-.
What are the key properties of 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 490.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 19029460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).