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

C16H10N4O3S2 — CID 7854368

IUPACN-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H10N4O3S2/c17-8-10-2-1-3-11(6-10)18-15(21)9-24-16-19-13-5-4-12(20(22)23)7-14(13)25-16/h1-7H,9H2,(H,18,21)
InChIKeyXFHAGXVSHZMVNP-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.81
Rot. Bonds5

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

N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 7854368) has the molecular formula C16H10N4O3S2 and a molecular weight of 370.42 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID7854368
Molecular FormulaC16H10N4O3S2
Molecular Weight370.42 g/mol
Exact Mass370.02
IUPAC NameN-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H10N4O3S2/c17-8-10-2-1-3-11(6-10)18-15(21)9-24-16-19-13-5-4-12(20(22)23)7-14(13)25-16/h1-7H,9H2,(H,18,21)
InChIKeyXFHAGXVSHZMVNP-UHFFFAOYSA-N
XLogP3.81
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 7854281
N-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23819442
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
N-[2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 2179436
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7034652
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1121359
4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(3-cyanophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507447
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 7854368) is N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is XFHAGXVSHZMVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3S2/c17-8-10-2-1-3-11(6-10)18-15(21)9-24-16-19-13-5-4-12(20(22)23)7-14(13)25-16/h1-7H,9H2,(H,18,21).
What are the key properties of N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 370.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7854368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).