[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C19H11N3O8S2 — CID 23852805

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C19H11N3O8S2/c23-15(21-19-20-8-16(31-19)22(26)27)9-30-18(25)10-5-6-12-14(7-10)32(28,29)13-4-2-1-3-11(13)17(12)24/h1-8H,9H2,(H,20,21,23)
InChIKeyDUWSAIWREJMJPY-UHFFFAOYSA-N
MW473.44 g/mol
LogP2.22
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 23852805) has the molecular formula C19H11N3O8S2 and a molecular weight of 473.44 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID23852805
Molecular FormulaC19H11N3O8S2
Molecular Weight473.44 g/mol
Exact Mass473.00
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C19H11N3O8S2/c23-15(21-19-20-8-16(31-19)22(26)27)9-30-18(25)10-5-6-12-14(7-10)32(28,29)13-4-2-1-3-11(13)17(12)24/h1-8H,9H2,(H,20,21,23)
InChIKeyDUWSAIWREJMJPY-UHFFFAOYSA-N
XLogP2.22
TPSA162.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4993144
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[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] 4-ethoxybenzoate
CID 23883710
[2-(3-fluoroanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855820
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854513
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4855818
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25036705

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 23852805) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is DUWSAIWREJMJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O8S2/c23-15(21-19-20-8-16(31-19)22(26)27)9-30-18(25)10-5-6-12-14(7-10)32(28,29)13-4-2-1-3-11(13)17(12)24/h1-8H,9H2,(H,20,21,23).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 23852805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).