4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

C12H13N3O5S — CID 106382074

IUPAC4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N3O5S/c1-19-10-3-8(9(15(17)18)4-11(10)20-2)13-5-7-6-21-12(16)14-7/h3-4,6,13H,5H2,1-2H3,(H,14,16)
InChIKeyQBJSNHDSLKXKSS-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.97
Rot. Bonds6

About 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one

4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (PubChem CID 106382074) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
PubChem CID106382074
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
SMILESCOc1cc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H13N3O5S/c1-19-10-3-8(9(15(17)18)4-11(10)20-2)13-5-7-6-21-12(16)14-7/h3-4,6,13H,5H2,1-2H3,(H,14,16)
InChIKeyQBJSNHDSLKXKSS-UHFFFAOYSA-N
XLogP1.97
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
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-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
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
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
4-[(3-ethoxy-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106381995
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 82888402
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one (CID 106382074) is 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is COc1cc(NCc2csc(=O)[nH]2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
The InChIKey is QBJSNHDSLKXKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-19-10-3-8(9(15(17)18)4-11(10)20-2)13-5-7-6-21-12(16)14-7/h3-4,6,13H,5H2,1-2H3,(H,14,16).
What are the key properties of 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one?
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one has a molecular weight of 311.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106382074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).