2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide

C15H10FN3O3S2 — CID 4224169

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3S2/c16-9-5-6-10(12(7-9)19(21)22)17-14(20)8-23-15-18-11-3-1-2-4-13(11)24-15/h1-7H,8H2,(H,17,20)
InChIKeyWFUCXILQJOZZBS-UHFFFAOYSA-N
MW363.40 g/mol
LogP4.07
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide (PubChem CID 4224169) has the molecular formula C15H10FN3O3S2 and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
PubChem CID4224169
Molecular FormulaC15H10FN3O3S2
Molecular Weight363.40 g/mol
Exact Mass363.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3S2/c16-9-5-6-10(12(7-9)19(21)22)17-14(20)8-23-15-18-11-3-1-2-4-13(11)24-15/h1-7H,8H2,(H,17,20)
InChIKeyWFUCXILQJOZZBS-UHFFFAOYSA-N
XLogP4.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(difluoromethoxy)-5-fluorophenyl]acetamide
CID 75380324
N-(4-fluoro-2-nitrophenyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3953213
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23940903
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 4045804
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 4177656
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 4795769
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 17386379
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4046376
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-methoxy-2-methylphenyl)acetamide
CID 4041341

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide (CID 4224169) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide?
The InChIKey is WFUCXILQJOZZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S2/c16-9-5-6-10(12(7-9)19(21)22)17-14(20)8-23-15-18-11-3-1-2-4-13(11)24-15/h1-7H,8H2,(H,17,20).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide has a molecular weight of 363.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide is sourced from PubChem (CID 4224169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).