4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one

C12H12N2O5S2 — CID 75454434

IUPAC4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S2/c1-9-8-20-12(15)13(9)6-7-21(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,8H,6-7H2,1H3
InChIKeyOYWJOGVWLKQBKP-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.60
Rot. Bonds5

About 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one

4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one (PubChem CID 75454434) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
PubChem CID75454434
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Name4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one
SMILESCc1csc(=O)n1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O5S2/c1-9-8-20-12(15)13(9)6-7-21(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,8H,6-7H2,1H3
InChIKeyOYWJOGVWLKQBKP-UHFFFAOYSA-N
XLogP1.60
TPSA99.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
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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Related Compounds

[1-(4-nitroanilino)-1-oxopropan-2-yl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386255
1-methyl-4-[2-(4-nitrophenyl)sulfonylethyl]piperazine
CID 75503049
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037
1-(3-bromopropylsulfonyl)-4-nitrobenzene
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4-(4-nitrophenyl)sulfonylbutan-2-amine
CID 64645518
3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 60669041
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
N-[2-[3,5-bis[2-[(4-nitrophenyl)sulfonylamino]ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 101227903
4-methyl-3-(3-oxo-3-phenylpropyl)-1,3-thiazol-2-one
CID 116691894
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one (CID 75454434) is 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one is Cc1csc(=O)n1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one?
The InChIKey is OYWJOGVWLKQBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c1-9-8-20-12(15)13(9)6-7-21(18,19)11-4-2-10(3-5-11)14(16)17/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one?
4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one has a molecular weight of 328.37 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-nitrophenyl)sulfonylethyl]-1,3-thiazol-2-one is sourced from PubChem (CID 75454434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).