[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate

C20H18N4O5S — CID 24818341

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1
InChIInChI=1S/C20H18N4O5S/c1-12-4-2-3-5-17(12)23-18(25)9-19-22-13(11-30-19)10-29-20(26)15-8-14(24(27)28)6-7-16(15)21/h2-8,11H,9-10,21H2,1H3,(H,23,25)
InChIKeyQZSARQDVUCHZBL-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.48
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate (PubChem CID 24818341) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate
PubChem CID24818341
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1
InChIInChI=1S/C20H18N4O5S/c1-12-4-2-3-5-17(12)23-18(25)9-19-22-13(11-30-19)10-29-20(26)15-8-14(24(27)28)6-7-16(15)21/h2-8,11H,9-10,21H2,1H3,(H,23,25)
InChIKeyQZSARQDVUCHZBL-UHFFFAOYSA-N
XLogP3.48
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate (CID 24818341) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc([N+](=O)[O-])ccc2N)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate?
The InChIKey is QZSARQDVUCHZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-12-4-2-3-5-17(12)23-18(25)9-19-22-13(11-30-19)10-29-20(26)15-8-14(24(27)28)6-7-16(15)21/h2-8,11H,9-10,21H2,1H3,(H,23,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate has a molecular weight of 426.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 24818341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).