N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide

C21H22N4O3S2 — CID 139697545

IUPACN-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide
SMILESCCc1nn(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)/c(=N/C(=O)C2CC2)s1
InChIInChI=1S/C21H22N4O3S2/c1-2-19-24-25(21(29-19)23-20(26)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)30(22,27)28/h3-10,16H,2,11-13H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyWRJRJCODWOZQOU-LNVKXUELSA-N
MW442.57 g/mol
LogP2.71
Rot. Bonds6

About N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide

N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 139697545) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide
PubChem CID139697545
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide
SMILESCCc1nn(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)/c(=N/C(=O)C2CC2)s1
InChIInChI=1S/C21H22N4O3S2/c1-2-19-24-25(21(29-19)23-20(26)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)30(22,27)28/h3-10,16H,2,11-13H2,1H3,(H2,22,27,28)/b23-21-
InChIKeyWRJRJCODWOZQOU-LNVKXUELSA-N
XLogP2.71
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide?
The IUPAC name of N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide (CID 139697545) is N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide is CCc1nn(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)/c(=N/C(=O)C2CC2)s1.
What is the InChIKey of N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide?
The InChIKey is WRJRJCODWOZQOU-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-19-24-25(21(29-19)23-20(26)16-11-12-16)13-14-7-9-15(10-8-14)17-5-3-4-6-18(17)30(22,27)28/h3-10,16H,2,11-13H2,1H3,(H2,22,27,28)/b23-21-.
What are the key properties of N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide?
N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 442.57 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-3-[[4-(2-sulfamoylphenyl)phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 139697545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).