2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid

C13H13N3O4S — CID 103253578

IUPAC2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc([N+](=O)[O-])c1C(=O)O)c1nccs1
InChIInChI=1S/C13H13N3O4S/c1-8(12-14-5-6-21-12)15-7-9-3-2-4-10(16(19)20)11(9)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyCTOPIXYTVBDQPQ-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.60
Rot. Bonds6

About 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid

2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid (PubChem CID 103253578) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
PubChem CID103253578
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
SMILESCC(NCc1cccc([N+](=O)[O-])c1C(=O)O)c1nccs1
InChIInChI=1S/C13H13N3O4S/c1-8(12-14-5-6-21-12)15-7-9-3-2-4-10(16(19)20)11(9)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18)
InChIKeyCTOPIXYTVBDQPQ-UHFFFAOYSA-N
XLogP2.60
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
2-fluoro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606910
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
CID 104825593
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
CID 103243333
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid (CID 103253578) is 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid is CC(NCc1cccc([N+](=O)[O-])c1C(=O)O)c1nccs1.
What is the InChIKey of 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid?
The InChIKey is CTOPIXYTVBDQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8(12-14-5-6-21-12)15-7-9-3-2-4-10(16(19)20)11(9)13(17)18/h2-6,8,15H,7H2,1H3,(H,17,18).
What are the key properties of 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid?
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103253578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).