N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide

C22H19N5O2S3 — CID 54578644

IUPACN-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
SMILESCc1snnc1/C(=N\OCc1csc(NC(=O)CSc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H19N5O2S3/c1-15-20(25-27-32-15)21(16-8-4-2-5-9-16)26-29-12-17-13-31-22(23-17)24-19(28)14-30-18-10-6-3-7-11-18/h2-11,13H,12,14H2,1H3,(H,23,24,28)/b26-21-
InChIKeyABVIJPGAMXRYLL-QLYXXIJNSA-N
MW481.63 g/mol
LogP5.00
Rot. Bonds9

About N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide

N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide (PubChem CID 54578644) has the molecular formula C22H19N5O2S3 and a molecular weight of 481.63 g/mol. Its IUPAC name is N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
PubChem CID54578644
Molecular FormulaC22H19N5O2S3
Molecular Weight481.63 g/mol
Exact Mass481.07
IUPAC NameN-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
SMILESCc1snnc1/C(=N\OCc1csc(NC(=O)CSc2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H19N5O2S3/c1-15-20(25-27-32-15)21(16-8-4-2-5-9-16)26-29-12-17-13-31-22(23-17)24-19(28)14-30-18-10-6-3-7-11-18/h2-11,13H,12,14H2,1H3,(H,23,24,28)/b26-21-
InChIKeyABVIJPGAMXRYLL-QLYXXIJNSA-N
XLogP5.00
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-phenylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 6932823
N-[4-[[[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]hexanamide
CID 58806356
2-cyclohexyloxy-N-[4-[[(E)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 53247701
2-(3-hydroxyphenyl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 104590763
2-[2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetamide
CID 17436848
2,2-dimethyl-N-[4-[[(E)-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]amino]oxymethyl]-1,3-thiazol-2-yl]propanamide
CID 53483290
N-[4-[[(Z)-1-phenylethylideneamino]oxymethyl]-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 59870815
2-phenylsulfanyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 35523950
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide
CID 26893874
ethyl 2-[2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2382096
2-cyclohexylidene-N-[4-[[(E)-[(5-methyltetrazol-1-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]acetamide
CID 66547204
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide (CID 54578644) is N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide is Cc1snnc1/C(=N\OCc1csc(NC(=O)CSc2ccccc2)n1)c1ccccc1.
What is the InChIKey of N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide?
The InChIKey is ABVIJPGAMXRYLL-QLYXXIJNSA-N. The full InChI is InChI=1S/C22H19N5O2S3/c1-15-20(25-27-32-15)21(16-8-4-2-5-9-16)26-29-12-17-13-31-22(23-17)24-19(28)14-30-18-10-6-3-7-11-18/h2-11,13H,12,14H2,1H3,(H,23,24,28)/b26-21-.
What are the key properties of N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide?
N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide has a molecular weight of 481.63 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-[(5-methylthiadiazol-4-yl)-phenylmethylidene]amino]oxymethyl]-1,3-thiazol-2-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 54578644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).