2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid

C28H23ClN6O3S — CID 54529707

IUPAC2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIInChI=1S/C28H23ClN6O3S/c1-2-7-23-24(27(37)38)35(28(39-23)30-26(36)21-10-5-6-11-22(21)29)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-31-33-34-32-25/h3-6,8-15H,2,7,16H2,1H3,(H,37,38)(H,31,32,33,34)/b30-28-
InChIKeyYVQCIQSIOBCVPE-HYOGKJQXSA-N
MW559.05 g/mol
LogP5.49
Rot. Bonds8

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

2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 54529707) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID54529707
Molecular FormulaC28H23ClN6O3S
Molecular Weight559.05 g/mol
Exact Mass558.12
IUPAC Name2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIInChI=1S/C28H23ClN6O3S/c1-2-7-23-24(27(37)38)35(28(39-23)30-26(36)21-10-5-6-11-22(21)29)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-31-33-34-32-25/h3-6,8-15H,2,7,16H2,1H3,(H,37,38)(H,31,32,33,34)/b30-28-
InChIKeyYVQCIQSIOBCVPE-HYOGKJQXSA-N
XLogP5.49
TPSA126.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 19029460
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
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
CID 19029619
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide
CID 19029451
N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
CID 19029442
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate
CID 54057660

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid (CID 54529707) is 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is CCCc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O.
What is the InChIKey of 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YVQCIQSIOBCVPE-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c1-2-7-23-24(27(37)38)35(28(39-23)30-26(36)21-10-5-6-11-22(21)29)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)25-31-33-34-32-25/h3-6,8-15H,2,7,16H2,1H3,(H,37,38)(H,31,32,33,34)/b30-28-.
What are the key properties of 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid?
2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 559.05 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 54529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).