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

C20H18N4O7S2 — CID 25036705

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2C)cc1
InChIInChI=1S/C20H18N4O7S2/c1-12-3-7-15(8-4-12)23-33(29,30)16-9-14(6-5-13(16)2)19(26)31-11-17(25)22-20-21-10-18(32-20)24(27)28/h3-10,23H,11H2,1-2H3,(H,21,22,25)
InChIKeyYSYPOTLEORIAPE-UHFFFAOYSA-N
MW490.52 g/mol
LogP3.26
Rot. Bonds8

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

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 25036705) has the molecular formula C20H18N4O7S2 and a molecular weight of 490.52 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
PubChem CID25036705
Molecular FormulaC20H18N4O7S2
Molecular Weight490.52 g/mol
Exact Mass490.06
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2C)cc1
InChIInChI=1S/C20H18N4O7S2/c1-12-3-7-15(8-4-12)23-33(29,30)16-9-14(6-5-13(16)2)19(26)31-11-17(25)22-20-21-10-18(32-20)24(27)28/h3-10,23H,11H2,1-2H3,(H,21,22,25)
InChIKeyYSYPOTLEORIAPE-UHFFFAOYSA-N
XLogP3.26
TPSA157.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
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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Related Compounds

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[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-ethoxybenzoate
CID 23883710
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23964601
[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoate
CID 25037366
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 23769984
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 23738805
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 17154103
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 23852805
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
(2-butoxy-2-oxoethyl) 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 18281811

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate (CID 25036705) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ncc([N+](=O)[O-])s3)ccc2C)cc1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is YSYPOTLEORIAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7S2/c1-12-3-7-15(8-4-12)23-33(29,30)16-9-14(6-5-13(16)2)19(26)31-11-17(25)22-20-21-10-18(32-20)24(27)28/h3-10,23H,11H2,1-2H3,(H,21,22,25).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 490.52 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 25036705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).