3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid

C19H11N3O5S — CID 2835789

IUPAC3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)c1
InChIInChI=1S/C19H11N3O5S/c23-15(21-12-3-1-2-11(8-12)18(26)27)10-4-5-13-14(9-10)17(25)22(16(13)24)19-20-6-7-28-19/h1-9H,(H,21,23)(H,26,27)
InChIKeyIHSDWXOWBZYKST-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.89
Rot. Bonds4

About 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid

3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid (PubChem CID 2835789) has the molecular formula C19H11N3O5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid
PubChem CID2835789
Molecular FormulaC19H11N3O5S
Molecular Weight393.38 g/mol
Exact Mass393.04
IUPAC Name3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)c1
InChIInChI=1S/C19H11N3O5S/c23-15(21-12-3-1-2-11(8-12)18(26)27)10-4-5-13-14(9-10)17(25)22(16(13)24)19-20-6-7-28-19/h1-9H,(H,21,23)(H,26,27)
InChIKeyIHSDWXOWBZYKST-UHFFFAOYSA-N
XLogP2.89
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid (CID 2835789) is 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2nccs2)C3=O)c1.
What is the InChIKey of 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid?
The InChIKey is IHSDWXOWBZYKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O5S/c23-15(21-12-3-1-2-11(8-12)18(26)27)10-4-5-13-14(9-10)17(25)22(16(13)24)19-20-6-7-28-19/h1-9H,(H,21,23)(H,26,27).
What are the key properties of 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid?
3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid has a molecular weight of 393.38 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxo-2-(1,3-thiazol-2-yl)isoindole-5-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2835789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).