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

C26H25N7O2S — CID 56973869

IUPACN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide
SMILESCCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)c2ccccc2OC)S1
InChIInChI=1S/C26H25N7O2S/c1-3-23-30-33(26(36-23)27-25(34)21-10-6-7-11-22(21)35-2)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)24-28-31-32-29-24/h4-15,23,30H,3,16H2,1-2H3,(H,28,29,31,32)/b27-26-
InChIKeyAQCPNWYUFZKNHB-RQZHXJHFSA-N
MW499.60 g/mol
LogP4.53
Rot. Bonds7

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

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide (PubChem CID 56973869) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide
PubChem CID56973869
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide
SMILESCCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)c2ccccc2OC)S1
InChIInChI=1S/C26H25N7O2S/c1-3-23-30-33(26(36-23)27-25(34)21-10-6-7-11-22(21)35-2)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)24-28-31-32-29-24/h4-15,23,30H,3,16H2,1-2H3,(H,28,29,31,32)/b27-26-
InChIKeyAQCPNWYUFZKNHB-RQZHXJHFSA-N
XLogP4.53
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.53
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
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
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
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-fluorobenzamide
CID 19029619
N-[5-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]-2-(trifluoromethyl)benzamide
CID 19029451
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
2-(2-chlorobenzoyl)imino-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 54529707

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-thiadiazolidin-2-ylidene]-2-methoxybenzamide?
The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide (CID 56973869) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide.
What is the SMILES notation for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide?
The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide is CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)c2ccccc2OC)S1.
What is the InChIKey of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide?
The InChIKey is AQCPNWYUFZKNHB-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-3-23-30-33(26(36-23)27-25(34)21-10-6-7-11-22(21)35-2)16-17-12-14-18(15-13-17)19-8-4-5-9-20(19)24-28-31-32-29-24/h4-15,23,30H,3,16H2,1-2H3,(H,28,29,31,32)/b27-26-.
What are the key properties of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide?
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]-2-methoxybenzamide has a molecular weight of 499.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 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-thiadiazolidin-2-ylidene]-2-methoxybenzamide is sourced from PubChem (CID 56973869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).