N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide

C18H16BrN7OS — CID 57028286

IUPACN-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
SMILESCC(=O)/N=C1\SC(Br)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C18H16BrN7OS/c1-11(27)20-18-26(23-17(19)28-18)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-21-24-25-22-16/h2-9,17,23H,10H2,1H3,(H,21,22,24,25)/b20-18-
InChIKeyLHMORYYAAKSGDB-ZZEZOPTASA-N
MW458.35 g/mol
LogP3.17
Rot. Bonds4

About N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide

N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide (PubChem CID 57028286) has the molecular formula C18H16BrN7OS and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
PubChem CID57028286
Molecular FormulaC18H16BrN7OS
Molecular Weight458.35 g/mol
Exact Mass457.03
IUPAC NameN-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
SMILESCC(=O)/N=C1\SC(Br)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C18H16BrN7OS/c1-11(27)20-18-26(23-17(19)28-18)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-21-24-25-22-16/h2-9,17,23H,10H2,1H3,(H,21,22,24,25)/b20-18-
InChIKeyLHMORYYAAKSGDB-ZZEZOPTASA-N
XLogP3.17
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide
CID 57009592
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide
CID 57178293
4-bromo-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzamide
CID 57154767
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
CID 57092504
2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
CID 57151377
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide
CID 56973869
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]benzenesulfonamide
CID 57010492
5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine
CID 57265404
2-(cyclopropanecarbonylimino)-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 57018990
[5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 68636440
5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine
CID 57000351
N-[5-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazolidin-3-ylidene]cyclopropanecarboxamide
CID 67705602

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The IUPAC name of N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide (CID 57028286) is N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide.
What is the SMILES notation for N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The canonical SMILES for N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide is CC(=O)/N=C1\SC(Br)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The InChIKey is LHMORYYAAKSGDB-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H16BrN7OS/c1-11(27)20-18-26(23-17(19)28-18)10-12-6-8-13(9-7-12)14-4-2-3-5-15(14)16-21-24-25-22-16/h2-9,17,23H,10H2,1H3,(H,21,22,24,25)/b20-18-.
What are the key properties of N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide has a molecular weight of 458.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 57028286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).