[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate

C19H15N3O5S — CID 23996192

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C19H15N3O5S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18(24)27-11-16(23)21-19-20-10-17(28-19)22(25)26/h2-10H,11H2,1H3,(H,20,21,23)
InChIKeyVWQMSQGJSPARSJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.82
Rot. Bonds6

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate (PubChem CID 23996192) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
PubChem CID23996192
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
SMILESCc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)cc2)cc1
InChIInChI=1S/C19H15N3O5S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18(24)27-11-16(23)21-19-20-10-17(28-19)22(25)26/h2-10H,11H2,1H3,(H,20,21,23)
InChIKeyVWQMSQGJSPARSJ-UHFFFAOYSA-N
XLogP3.82
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.82
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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Related Compounds

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23964601
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23769984
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666
[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 4530205
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 17154103

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate (CID 23996192) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate is Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)cc2)cc1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The InChIKey is VWQMSQGJSPARSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)18(24)27-11-16(23)21-19-20-10-17(28-19)22(25)26/h2-10H,11H2,1H3,(H,20,21,23).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate has a molecular weight of 397.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 23996192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).