[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate

C20H17N3O5S — CID 24819871

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H17N3O5S/c1-13-5-2-3-8-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-4-7-16(9-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyACRCAYFTHYEKIE-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.90
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate (PubChem CID 24819871) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
PubChem CID24819871
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C20H17N3O5S/c1-13-5-2-3-8-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-4-7-16(9-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyACRCAYFTHYEKIE-UHFFFAOYSA-N
XLogP3.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.90
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 [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate (CID 24819871) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
The InChIKey is ACRCAYFTHYEKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-13-5-2-3-8-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-4-7-16(9-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate has a molecular weight of 411.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 24819871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).