methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate

C14H15N3O4S — CID 133406078

IUPACmethyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2nc(C)sc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-8-12(16-9(2)22-8)7-15-10-4-5-13(17(19)20)11(6-10)14(18)21-3/h4-6,15H,7H2,1-3H3
InChIKeyMJZIJFKTGICLPE-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.07
Rot. Bonds5

About methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate

methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate (PubChem CID 133406078) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
PubChem CID133406078
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namemethyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2nc(C)sc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O4S/c1-8-12(16-9(2)22-8)7-15-10-4-5-13(17(19)20)11(6-10)14(18)21-3/h4-6,15H,7H2,1-3H3
InChIKeyMJZIJFKTGICLPE-UHFFFAOYSA-N
XLogP3.07
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.07
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'}

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Related Compounds

[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
CID 134017948
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133406230
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133406273
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443
ethyl 2-nitro-5-(thiophen-3-ylmethylamino)benzoate
CID 133373967
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate (CID 133406078) is methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2nc(C)sc2C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate?
The InChIKey is MJZIJFKTGICLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-8-12(16-9(2)22-8)7-15-10-4-5-13(17(19)20)11(6-10)14(18)21-3/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate?
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate has a molecular weight of 321.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate is sourced from PubChem (CID 133406078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).