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

C10H9N3O3S — CID 103775093

IUPAC4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H9N3O3S/c14-10-12-7(6-17-10)5-11-8-3-1-2-4-9(8)13(15)16/h1-4,6,11H,5H2,(H,12,14)
InChIKeyBHNCAYVKKRDRFC-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.96
Rot. Bonds4

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

4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 103775093) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID103775093
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccccc2[N+](=O)[O-])cs1
InChIInChI=1S/C10H9N3O3S/c14-10-12-7(6-17-10)5-11-8-3-1-2-4-9(8)13(15)16/h1-4,6,11H,5H2,(H,12,14)
InChIKeyBHNCAYVKKRDRFC-UHFFFAOYSA-N
XLogP1.96
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
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-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106381959
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-nitroaniline
CID 62744008
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381995
N-(1-benzothiophen-3-ylmethyl)-2-nitroaniline
CID 60964365

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 103775093) is 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2ccccc2[N+](=O)[O-])cs1.
What is the InChIKey of 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is BHNCAYVKKRDRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-10-12-7(6-17-10)5-11-8-3-1-2-4-9(8)13(15)16/h1-4,6,11H,5H2,(H,12,14).
What are the key properties of 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 251.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 103775093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).