2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone

C17H13FN4O3S2 — CID 110830223

IUPAC2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CNc1nnc(SCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S2/c18-14-7-2-1-4-12(14)10-26-17-21-20-16(27-17)19-9-15(23)11-5-3-6-13(8-11)22(24)25/h1-8H,9-10H2,(H,19,20)
InChIKeyOMSPTKHVKVXAIK-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.17
Rot. Bonds8

About 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone

2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone (PubChem CID 110830223) has the molecular formula C17H13FN4O3S2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone
PubChem CID110830223
Molecular FormulaC17H13FN4O3S2
Molecular Weight404.45 g/mol
Exact Mass404.04
IUPAC Name2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CNc1nnc(SCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13FN4O3S2/c18-14-7-2-1-4-12(14)10-26-17-21-20-16(27-17)19-9-15(23)11-5-3-6-13(8-11)22(24)25/h1-8H,9-10H2,(H,19,20)
InChIKeyOMSPTKHVKVXAIK-UHFFFAOYSA-N
XLogP4.17
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 16959440
N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833270
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
1-(3,4-dimethoxyphenyl)-2-[[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]ethanone
CID 110829954
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 8743437
4-tert-butyl-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3315489
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957818
N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 2678901
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(4-chlorophenyl)ethanone
CID 110825257
2-(3-acetylphenoxy)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2644465
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone (CID 110830223) is 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone is O=C(CNc1nnc(SCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone?
The InChIKey is OMSPTKHVKVXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S2/c18-14-7-2-1-4-12(14)10-26-17-21-20-16(27-17)19-9-15(23)11-5-3-6-13(8-11)22(24)25/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone?
2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone has a molecular weight of 404.45 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 110830223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).