ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

C15H15N3O5S — CID 739259

IUPACethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C15H15N3O5S/c1-3-23-13(19)7-11-8-24-15(16-11)17-14(20)10-4-5-12(18(21)22)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,16,17,20)
InChIKeyLAQSUDXMKAVPKA-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.72
Rot. Bonds6

About ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 739259) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID739259
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Nameethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1
InChIInChI=1S/C15H15N3O5S/c1-3-23-13(19)7-11-8-24-15(16-11)17-14(20)10-4-5-12(18(21)22)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,16,17,20)
InChIKeyLAQSUDXMKAVPKA-UHFFFAOYSA-N
XLogP2.72
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.72
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 ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 739259) is ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1.
What is the InChIKey of ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is LAQSUDXMKAVPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-3-23-13(19)7-11-8-24-15(16-11)17-14(20)10-4-5-12(18(21)22)9(2)6-10/h4-6,8H,3,7H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 349.37 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).