2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid

C20H13N3O4S — CID 2390139

IUPAC2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(O)n(-c2nccs2)c(=O)c2ccccc12
InChIInChI=1S/C20H13N3O4S/c24-17-13-6-2-1-5-12(13)15(18(25)23(17)20-21-9-10-28-20)11-22-16-8-4-3-7-14(16)19(26)27/h1-11,25H,(H,26,27)/b22-11+
InChIKeyPYLBVQUROBSCAP-SSDVNMTOSA-N
MW391.41 g/mol
LogP3.60
Rot. Bonds4

About 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid

2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid (PubChem CID 2390139) has the molecular formula C20H13N3O4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid
PubChem CID2390139
Molecular FormulaC20H13N3O4S
Molecular Weight391.41 g/mol
Exact Mass391.06
IUPAC Name2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c(O)n(-c2nccs2)c(=O)c2ccccc12
InChIInChI=1S/C20H13N3O4S/c24-17-13-6-2-1-5-12(13)15(18(25)23(17)20-21-9-10-28-20)11-22-16-8-4-3-7-14(16)19(26)27/h1-11,25H,(H,26,27)/b22-11+
InChIKeyPYLBVQUROBSCAP-SSDVNMTOSA-N
XLogP3.60
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid?
The IUPAC name of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid (CID 2390139) is 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid is O=C(O)c1ccccc1/N=C/c1c(O)n(-c2nccs2)c(=O)c2ccccc12.
What is the InChIKey of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid?
The InChIKey is PYLBVQUROBSCAP-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H13N3O4S/c24-17-13-6-2-1-5-12(13)15(18(25)23(17)20-21-9-10-28-20)11-22-16-8-4-3-7-14(16)19(26)27/h1-11,25H,(H,26,27)/b22-11+.
What are the key properties of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid?
2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid has a molecular weight of 391.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 2390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).