2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C23H16N6O4S2 — CID 2084433

IUPAC2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H16N6O4S2/c30-20(25-22-24-18(13-34-22)15-6-4-9-17(12-15)29(31)32)14-35-23-27-26-21(19-10-5-11-33-19)28(23)16-7-2-1-3-8-16/h1-13H,14H2,(H,24,25,30)
InChIKeyCFQZRNNQLFNHAP-UHFFFAOYSA-N
MW504.55 g/mol
LogP5.29
Rot. Bonds8

About 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 2084433) has the molecular formula C23H16N6O4S2 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID2084433
Molecular FormulaC23H16N6O4S2
Molecular Weight504.55 g/mol
Exact Mass504.07
IUPAC Name2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H16N6O4S2/c30-20(25-22-24-18(13-34-22)15-6-4-9-17(12-15)29(31)32)14-35-23-27-26-21(19-10-5-11-33-19)28(23)16-7-2-1-3-8-16/h1-13H,14H2,(H,24,25,30)
InChIKeyCFQZRNNQLFNHAP-UHFFFAOYSA-N
XLogP5.29
TPSA128.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 1128384
2-[[5-(furan-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19724459
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126142885
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124631112
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 30861417
N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144267
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4790167
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
CID 126133668
N-(2,6-diethylphenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21371267
N-(4-chlorophenyl)-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1022795

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 2084433) is 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is CFQZRNNQLFNHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O4S2/c30-20(25-22-24-18(13-34-22)15-6-4-9-17(12-15)29(31)32)14-35-23-27-26-21(19-10-5-11-33-19)28(23)16-7-2-1-3-8-16/h1-13H,14H2,(H,24,25,30).
What are the key properties of 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 504.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2084433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).