N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C16H12FN3O3S2 — CID 7854193

IUPACN-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)8-18-15(21)9-24-16-19-13-6-5-12(20(22)23)7-14(13)25-16/h1-7H,8-9H2,(H,18,21)
InChIKeyXDICDGHQDJKGCZ-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.75
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 7854193) has the molecular formula C16H12FN3O3S2 and a molecular weight of 377.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID7854193
Molecular FormulaC16H12FN3O3S2
Molecular Weight377.42 g/mol
Exact Mass377.03
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)8-18-15(21)9-24-16-19-13-6-5-12(20(22)23)7-14(13)25-16/h1-7H,8-9H2,(H,18,21)
InChIKeyXDICDGHQDJKGCZ-UHFFFAOYSA-N
XLogP3.75
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.75
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-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2370003
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7034652
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2475965
1-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 7854243

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 7854193) is N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XDICDGHQDJKGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S2/c17-11-3-1-10(2-4-11)8-18-15(21)9-24-16-19-13-6-5-12(20(22)23)7-14(13)25-16/h1-7H,8-9H2,(H,18,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 377.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7854193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).