2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid

C13H13N3O4S — CID 103243333

IUPAC2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
SMILESCc1nc(CNCc2cccc([N+](=O)[O-])c2C(=O)O)cs1
InChIInChI=1S/C13H13N3O4S/c1-8-15-10(7-21-8)6-14-5-9-3-2-4-11(16(19)20)12(9)13(17)18/h2-4,7,14H,5-6H2,1H3,(H,17,18)
InChIKeyUVSUHLRSLJQOJY-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.35
Rot. Bonds6

About 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid

2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid (PubChem CID 103243333) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
PubChem CID103243333
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid
SMILESCc1nc(CNCc2cccc([N+](=O)[O-])c2C(=O)O)cs1
InChIInChI=1S/C13H13N3O4S/c1-8-15-10(7-21-8)6-14-5-9-3-2-4-11(16(19)20)12(9)13(17)18/h2-4,7,14H,5-6H2,1H3,(H,17,18)
InChIKeyUVSUHLRSLJQOJY-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
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

1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
2-[[(2-ethoxy-2-oxoethyl)amino]methyl]-6-nitrobenzoic acid
CID 103239583
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
2-methyl-6-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 112554021
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-6-nitrobenzoic acid
CID 103269096
3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 115542302
2-[[4-(dimethylamino)butylamino]methyl]-6-nitrobenzoic acid
CID 103244775
1-(2-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 60664468
2-[[2-(carbamoylamino)ethylamino]methyl]-6-nitrobenzoic acid
CID 103262437
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid (CID 103243333) is 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid is Cc1nc(CNCc2cccc([N+](=O)[O-])c2C(=O)O)cs1.
What is the InChIKey of 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid?
The InChIKey is UVSUHLRSLJQOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-15-10(7-21-8)6-14-5-9-3-2-4-11(16(19)20)12(9)13(17)18/h2-4,7,14H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid?
2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid has a molecular weight of 307.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103243333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).