methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate

C12H11N3O4S — CID 104577397

IUPACmethyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cncs2)c1
InChIInChI=1S/C12H11N3O4S/c1-19-12(16)8-2-3-11(15(17)18)10(4-8)14-6-9-5-13-7-20-9/h2-5,7,14H,6H2,1H3
InChIKeyWXALUDKLJVIJKG-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.45
Rot. Bonds5

About methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate

methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate (PubChem CID 104577397) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
PubChem CID104577397
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Namemethyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NCc2cncs2)c1
InChIInChI=1S/C12H11N3O4S/c1-19-12(16)8-2-3-11(15(17)18)10(4-8)14-6-9-5-13-7-20-9/h2-5,7,14H,6H2,1H3
InChIKeyWXALUDKLJVIJKG-UHFFFAOYSA-N
XLogP2.45
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate 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

5-isocyano-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 169290623
methyl 3-(3-aminopropylamino)-4-nitrobenzoate
CID 67235731
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
methyl 4-nitro-3-(thietan-3-ylmethylamino)benzoate
CID 178135764
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
methyl 3-[(3-fluoro-5-methoxyphenyl)methylamino]-4-nitrobenzoate
CID 133463031
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
methyl 3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-4-nitrobenzoate
CID 114749614
3-methyl-8-nitro-N-(1,3-thiazol-5-ylmethyl)isoquinolin-5-amine
CID 102714482
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
N-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-nitrobenzamide
CID 82992841

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate?
The IUPAC name of methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate (CID 104577397) is methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate.
What is the SMILES notation for methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate?
The canonical SMILES for methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate is COC(=O)c1ccc([N+](=O)[O-])c(NCc2cncs2)c1.
What is the InChIKey of methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate?
The InChIKey is WXALUDKLJVIJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-19-12(16)8-2-3-11(15(17)18)10(4-8)14-6-9-5-13-7-20-9/h2-5,7,14H,6H2,1H3.
What are the key properties of methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate?
methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate has a molecular weight of 293.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-3-(1,3-thiazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 104577397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).