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

C22H25N7O2S — CID 57151377

IUPAC2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
SMILESCCOCC(=O)/N=C1\SC(CC)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H25N7O2S/c1-3-20-26-29(22(32-20)23-19(30)14-31-4-2)13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)21-24-27-28-25-21/h5-12,20,26H,3-4,13-14H2,1-2H3,(H,24,25,27,28)/b23-22-
InChIKeyXSTPDSYHZKVWGV-FCQUAONHSA-N
MW451.56 g/mol
LogP3.24
Rot. Bonds8

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

2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide (PubChem CID 57151377) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
PubChem CID57151377
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
SMILESCCOCC(=O)/N=C1\SC(CC)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H25N7O2S/c1-3-20-26-29(22(32-20)23-19(30)14-31-4-2)13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)21-24-27-28-25-21/h5-12,20,26H,3-4,13-14H2,1-2H3,(H,24,25,27,28)/b23-22-
InChIKeyXSTPDSYHZKVWGV-FCQUAONHSA-N
XLogP3.24
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxyacetamide
CID 57178293
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
CID 57092504
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]-2-methoxybenzamide
CID 56973869
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]benzenesulfonamide
CID 57010492
N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
CID 57028286
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-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine
CID 57000351
N-[5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]butanamide
CID 19029442
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
CID 19029619

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The IUPAC name of 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide (CID 57151377) is 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide.
What is the SMILES notation for 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The canonical SMILES for 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide is CCOCC(=O)/N=C1\SC(CC)NN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
The InChIKey is XSTPDSYHZKVWGV-FCQUAONHSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-3-20-26-29(22(32-20)23-19(30)14-31-4-2)13-15-9-11-16(12-10-15)17-7-5-6-8-18(17)21-24-27-28-25-21/h5-12,20,26H,3-4,13-14H2,1-2H3,(H,24,25,27,28)/b23-22-.
What are the key properties of 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide?
2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide has a molecular weight of 451.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 57151377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).