2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

C12H11N3O3S2 — CID 4814821

IUPAC2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1csc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3S2/c1-8-6-19-12(13-8)20-7-11(16)14-9-4-2-3-5-10(9)15(17)18/h2-6H,7H2,1H3,(H,14,16)
InChIKeyKFNZZELRRQMEFI-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 4814821) has the molecular formula C12H11N3O3S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID4814821
Molecular FormulaC12H11N3O3S2
Molecular Weight309.37 g/mol
Exact Mass309.02
IUPAC Name2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1csc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O3S2/c1-8-6-19-12(13-8)20-7-11(16)14-9-4-2-3-5-10(9)15(17)18/h2-6H,7H2,1H3,(H,14,16)
InChIKeyKFNZZELRRQMEFI-UHFFFAOYSA-N
XLogP3.09
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 4814821) is 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1csc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is KFNZZELRRQMEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S2/c1-8-6-19-12(13-8)20-7-11(16)14-9-4-2-3-5-10(9)15(17)18/h2-6H,7H2,1H3,(H,14,16).
What are the key properties of 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 309.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4814821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).