4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

C13H15N3O4S — CID 82888402

IUPAC4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCc2scnc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15N3O4S/c1-8-13(21-7-15-8)6-14-9-4-11(19-2)12(20-3)5-10(9)16(17)18/h4-5,7,14H,6H2,1-3H3
InChIKeyINVVAQFKPIJJTP-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.99
Rot. Bonds6

About 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline

4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (PubChem CID 82888402) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
PubChem CID82888402
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
SMILESCOc1cc(NCc2scnc2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H15N3O4S/c1-8-13(21-7-15-8)6-14-9-4-11(19-2)12(20-3)5-10(9)16(17)18/h4-5,7,14H,6H2,1-3H3
InChIKeyINVVAQFKPIJJTP-UHFFFAOYSA-N
XLogP2.99
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
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'}

Analyze 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 63280851
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-nitroaniline
CID 83005494
N-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82993041
N-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methylamino]-3-nitrobenzamide
CID 78929669
5-bromo-2,4-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 86817191
4-[(4,5-dimethoxy-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382074
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The IUPAC name of 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline (CID 82888402) is 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is COc1cc(NCc2scnc2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
The InChIKey is INVVAQFKPIJJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-13(21-7-15-8)6-14-9-4-11(19-2)12(20-3)5-10(9)16(17)18/h4-5,7,14H,6H2,1-3H3.
What are the key properties of 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline?
4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline has a molecular weight of 309.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 82888402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).