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

C21H19N3O7S2 — CID 4850415

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N3O7S2/c1-13-5-3-4-6-16(13)23-19(25)10-20-22-15(12-32-20)11-31-21(26)14-7-8-18(33(2,29)30)17(9-14)24(27)28/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyDGNWMMBIQMQHLG-UHFFFAOYSA-N
MW489.53 g/mol
LogP3.30
Rot. Bonds8

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 4850415) has the molecular formula C21H19N3O7S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
PubChem CID4850415
Molecular FormulaC21H19N3O7S2
Molecular Weight489.53 g/mol
Exact Mass489.07
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C21H19N3O7S2/c1-13-5-3-4-6-16(13)23-19(25)10-20-22-15(12-32-20)11-31-21(26)14-7-8-18(33(2,29)30)17(9-14)24(27)28/h3-9,12H,10-11H2,1-2H3,(H,23,25)
InChIKeyDGNWMMBIQMQHLG-UHFFFAOYSA-N
XLogP3.30
TPSA145.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate (CID 4850415) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is DGNWMMBIQMQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S2/c1-13-5-3-4-6-16(13)23-19(25)10-20-22-15(12-32-20)11-31-21(26)14-7-8-18(33(2,29)30)17(9-14)24(27)28/h3-9,12H,10-11H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 489.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 4850415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).