4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

C11H11N3O5S2 — CID 103775116

IUPAC4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCS(=O)(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O5S2/c1-21(18,19)8-2-3-9(10(4-8)14(16)17)12-5-7-6-20-11(15)13-7/h2-4,6,12H,5H2,1H3,(H,13,15)
InChIKeySGQUDSSSSPDLHF-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.36
Rot. Bonds5

About 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 103775116) has the molecular formula C11H11N3O5S2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID103775116
Molecular FormulaC11H11N3O5S2
Molecular Weight329.36 g/mol
Exact Mass329.01
IUPAC Name4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCS(=O)(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N3O5S2/c1-21(18,19)8-2-3-9(10(4-8)14(16)17)12-5-7-6-20-11(15)13-7/h2-4,6,12H,5H2,1H3,(H,13,15)
InChIKeySGQUDSSSSPDLHF-UHFFFAOYSA-N
XLogP1.36
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
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

4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
N-methyl-3-nitro-4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzamide
CID 103775110
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381995
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
CID 133367443

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 103775116) is 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is CS(=O)(=O)c1ccc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is SGQUDSSSSPDLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5S2/c1-21(18,19)8-2-3-9(10(4-8)14(16)17)12-5-7-6-20-11(15)13-7/h2-4,6,12H,5H2,1H3,(H,13,15).
What are the key properties of 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 329.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).