2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide

C15H16N4O4S2 — CID 46683652

IUPAC2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)sc1CC(N)=O
InChIInChI=1S/C15H16N4O4S2/c1-9-12(7-13(16)20)25-15(17-9)24-8-14(21)18(2)10-3-5-11(6-4-10)19(22)23/h3-6H,7-8H2,1-2H3,(H2,16,20)
InChIKeyQVFJHYPLXXGUET-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.14
Rot. Bonds7

About 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide

2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide (PubChem CID 46683652) has the molecular formula C15H16N4O4S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
PubChem CID46683652
Molecular FormulaC15H16N4O4S2
Molecular Weight380.45 g/mol
Exact Mass380.06
IUPAC Name2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
SMILESCc1nc(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)sc1CC(N)=O
InChIInChI=1S/C15H16N4O4S2/c1-9-12(7-13(16)20)25-15(17-9)24-8-14(21)18(2)10-3-5-11(6-4-10)19(22)23/h3-6H,7-8H2,1-2H3,(H2,16,20)
InChIKeyQVFJHYPLXXGUET-UHFFFAOYSA-N
XLogP2.14
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide?
The IUPAC name of 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide (CID 46683652) is 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide is Cc1nc(SCC(=O)N(C)c2ccc([N+](=O)[O-])cc2)sc1CC(N)=O.
What is the InChIKey of 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide?
The InChIKey is QVFJHYPLXXGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S2/c1-9-12(7-13(16)20)25-15(17-9)24-8-14(21)18(2)10-3-5-11(6-4-10)19(22)23/h3-6H,7-8H2,1-2H3,(H2,16,20).
What are the key properties of 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide?
2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46683652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).