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

C13H15N3O3S2 — CID 2434623

IUPACN-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCC(C)CNC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)6-14-12(17)7-20-13-15-10-4-3-9(16(18)19)5-11(10)21-13/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyVRDJQRNYMSWPTB-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.07
Rot. Bonds6

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

N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 2434623) has the molecular formula C13H15N3O3S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID2434623
Molecular FormulaC13H15N3O3S2
Molecular Weight325.42 g/mol
Exact Mass325.06
IUPAC NameN-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCC(C)CNC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S2/c1-8(2)6-14-12(17)7-20-13-15-10-4-3-9(16(18)19)5-11(10)21-13/h3-5,8H,6-7H2,1-2H3,(H,14,17)
InChIKeyVRDJQRNYMSWPTB-UHFFFAOYSA-N
XLogP3.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.07
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-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8916364
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
CID 171481788
N-[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2369811
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 98410308
N-(2-fluorophenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1121361

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 2434623) is N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is CC(C)CNC(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is VRDJQRNYMSWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S2/c1-8(2)6-14-12(17)7-20-13-15-10-4-3-9(16(18)19)5-11(10)21-13/h3-5,8H,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 325.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2434623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).