2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide

C12H13N3O3S2 — CID 171481788

IUPAC2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H13N3O3S2/c1-2-5-13-11(16)7-19-12-14-9-6-8(15(17)18)3-4-10(9)20-12/h3-4,6H,2,5,7H2,1H3,(H,13,16)
InChIKeyFONSNKWZLSPITC-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.82
Rot. Bonds6

About 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide

2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide (PubChem CID 171481788) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
PubChem CID171481788
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide
SMILESCCCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C12H13N3O3S2/c1-2-5-13-11(16)7-19-12-14-9-6-8(15(17)18)3-4-10(9)20-12/h3-4,6H,2,5,7H2,1H3,(H,13,16)
InChIKeyFONSNKWZLSPITC-UHFFFAOYSA-N
XLogP2.82
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.82
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

N-(2-methoxyethyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 8018891
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
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
ethyl N-[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]carbamate
CID 7854280
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 4912372
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 2162590
N-[(4-fluorophenyl)methyl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854193
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
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-[(1S)-1-phenylethyl]acetamide
CID 1106017

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide (CID 171481788) is 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide is CCCNC(=O)CSc1nc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
The InChIKey is FONSNKWZLSPITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-2-5-13-11(16)7-19-12-14-9-6-8(15(17)18)3-4-10(9)20-12/h3-4,6H,2,5,7H2,1H3,(H,13,16).
What are the key properties of 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide?
2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide has a molecular weight of 311.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-propylacetamide is sourced from PubChem (CID 171481788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).