N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide

C25H20FN7OS — CID 19029619

IUPACN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
SMILESCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2F)s1
InChIInChI=1S/C25H20FN7OS/c1-2-22-30-33(25(35-22)27-24(34)20-9-5-6-10-21(20)26)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23-28-31-32-29-23/h3-14H,2,15H2,1H3,(H,28,29,31,32)/b27-25-
InChIKeyDFFQGRLYGQVJEN-RFBIWTDZSA-N
MW485.55 g/mol
LogP4.28
Rot. Bonds6

About N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide (PubChem CID 19029619) has the molecular formula C25H20FN7OS and a molecular weight of 485.55 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
PubChem CID19029619
Molecular FormulaC25H20FN7OS
Molecular Weight485.55 g/mol
Exact Mass485.14
IUPAC NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
SMILESCCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2F)s1
InChIInChI=1S/C25H20FN7OS/c1-2-22-30-33(25(35-22)27-24(34)20-9-5-6-10-21(20)26)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23-28-31-32-29-23/h3-14H,2,15H2,1H3,(H,28,29,31,32)/b27-25-
InChIKeyDFFQGRLYGQVJEN-RFBIWTDZSA-N
XLogP4.28
TPSA101.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

butyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]benzoate
CID 54057660
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide
CID 19029548
CID 68920920
CID 68920920
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-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 139759760
1-cyclohexyloxycarbonyloxyethyl 2-[[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]carbamoyl]cyclopentene-1-carboxylate
CID 67705776
2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54529707
2-(2,2-dimethylpropanoylimino)-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 19029460
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide
CID 56973869
ethyl 2-benzoylimino-5-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 139663833
N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
CID 57028286

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide?
The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide (CID 19029619) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide.
What is the SMILES notation for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide?
The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide is CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N/C(=O)c2ccccc2F)s1.
What is the InChIKey of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide?
The InChIKey is DFFQGRLYGQVJEN-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H20FN7OS/c1-2-22-30-33(25(35-22)27-24(34)20-9-5-6-10-21(20)26)15-16-11-13-17(14-12-16)18-7-3-4-8-19(18)23-28-31-32-29-23/h3-14H,2,15H2,1H3,(H,28,29,31,32)/b27-25-.
What are the key properties of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide?
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide has a molecular weight of 485.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide is sourced from PubChem (CID 19029619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).