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

C22H23N7OS — CID 57092504

IUPACN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
SMILESCCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)C2CC2)S1
InChIInChI=1S/C22H23N7OS/c1-2-19-26-29(22(31-19)23-21(30)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)20-24-27-28-25-20/h3-10,16,19,26H,2,11-13H2,1H3,(H,24,25,27,28)/b23-22-
InChIKeyHILLTDPBCRDNER-FCQUAONHSA-N
MW433.54 g/mol
LogP3.62
Rot. Bonds6

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

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide (PubChem CID 57092504) has the molecular formula C22H23N7OS and a molecular weight of 433.54 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]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
PubChem CID57092504
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC NameN-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide
SMILESCCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)C2CC2)S1
InChIInChI=1S/C22H23N7OS/c1-2-19-26-29(22(31-19)23-21(30)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)20-24-27-28-25-20/h3-10,16,19,26H,2,11-13H2,1H3,(H,24,25,27,28)/b23-22-
InChIKeyHILLTDPBCRDNER-FCQUAONHSA-N
XLogP3.62
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
2-ethoxy-N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
CID 57151377
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
2-(cyclopropanecarbonylimino)-5-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidine-4-carboxylic acid
CID 57018990
N-[5-bromo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]acetamide
CID 57028286
N-[5-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazolidin-3-ylidene]cyclopropanecarboxamide
CID 67705602
5-ethylsulfanyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-imine
CID 57265404
2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201779
5-methyl-N-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-thiazolidin-2-imine
CID 57000351

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]cyclopropanecarboxamide?
The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide (CID 57092504) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide is CCC1NN(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=N/C(=O)C2CC2)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]cyclopropanecarboxamide?
The InChIKey is HILLTDPBCRDNER-FCQUAONHSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-2-19-26-29(22(31-19)23-21(30)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)20-24-27-28-25-20/h3-10,16,19,26H,2,11-13H2,1H3,(H,24,25,27,28)/b23-22-.
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]cyclopropanecarboxamide?
N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazolidin-2-ylidene]cyclopropanecarboxamide has a molecular weight of 433.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]cyclopropanecarboxamide is sourced from PubChem (CID 57092504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).