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

C19H19N3O3S2 — CID 7034652

IUPACN-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-26-19-21-16-10-9-15(22(24)25)11-17(16)27-19/h5-11H,2-4,12H2,1H3,(H,20,23)
InChIKeyMDJAEMCIZZAOMT-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.28
Rot. Bonds8

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

N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 7034652) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID7034652
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCCCCc1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C19H19N3O3S2/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-26-19-21-16-10-9-15(22(24)25)11-17(16)27-19/h5-11H,2-4,12H2,1H3,(H,20,23)
InChIKeyMDJAEMCIZZAOMT-UHFFFAOYSA-N
XLogP5.28
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.28
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'}

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

2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 124529349
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654
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-(3-cyanophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854368
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361
4-nitro-N-[2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23942168

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 7034652) is N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CCCCc1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is MDJAEMCIZZAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-26-19-21-16-10-9-15(22(24)25)11-17(16)27-19/h5-11H,2-4,12H2,1H3,(H,20,23).
What are the key properties of N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7034652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).