N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide

C17H13FN4O3S3 — CID 16959440

IUPACN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN4O3S3/c1-26-14-7-6-10(8-13(14)22(24)25)15(23)19-16-20-21-17(28-16)27-9-11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyIQBCOALYSXTDPF-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.85
Rot. Bonds7

About N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 16959440) has the molecular formula C17H13FN4O3S3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID16959440
Molecular FormulaC17H13FN4O3S3
Molecular Weight436.52 g/mol
Exact Mass436.01
IUPAC NameN-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13FN4O3S3/c1-26-14-7-6-10(8-13(14)22(24)25)15(23)19-16-20-21-17(28-16)27-9-11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyIQBCOALYSXTDPF-UHFFFAOYSA-N
XLogP4.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957668
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16550785
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone
CID 110830223
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833270

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide (CID 16959440) is N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is IQBCOALYSXTDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S3/c1-26-14-7-6-10(8-13(14)22(24)25)15(23)19-16-20-21-17(28-16)27-9-11-4-2-3-5-12(11)18/h2-8H,9H2,1H3,(H,19,20,23).
What are the key properties of N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide?
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 436.52 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 16959440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).