methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate

C20H19N3O4S — CID 3762795

IUPACmethyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c1-13-3-5-14(6-4-13)19-22-16(12-28-19)9-10-21-17-8-7-15(20(24)27-2)11-18(17)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3
InChIKeyATUMNUCZSFGITC-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.47
Rot. Bonds7

About methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate

methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate (PubChem CID 3762795) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate
PubChem CID3762795
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O4S/c1-13-3-5-14(6-4-13)19-22-16(12-28-19)9-10-21-17-8-7-15(20(24)27-2)11-18(17)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3
InChIKeyATUMNUCZSFGITC-UHFFFAOYSA-N
XLogP4.47
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate (CID 3762795) is methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate is COC(=O)c1ccc(NCCc2csc(-c3ccc(C)cc3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate?
The InChIKey is ATUMNUCZSFGITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13-3-5-14(6-4-13)19-22-16(12-28-19)9-10-21-17-8-7-15(20(24)27-2)11-18(17)23(25)26/h3-8,11-12,21H,9-10H2,1-2H3.
What are the key properties of methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate?
methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate has a molecular weight of 397.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylamino]-3-nitrobenzoate is sourced from PubChem (CID 3762795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).