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

C20H12N3O4S- — CID 2390138

IUPAC2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate
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)/p-1/b22-11+
InChIKeyPYLBVQUROBSCAP-SSDVNMTOSA-M
MW390.40 g/mol
LogP2.27
Rot. Bonds4

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

2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate (PubChem CID 2390138) has the molecular formula C20H12N3O4S- and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Name2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate
PubChem CID2390138
Molecular FormulaC20H12N3O4S-
Molecular Weight390.40 g/mol
Exact Mass390.06
IUPAC Name2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate
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)/p-1/b22-11+
InChIKeyPYLBVQUROBSCAP-SSDVNMTOSA-M
XLogP2.27
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390010
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056
6-(1,3-thiazol-2-yl)benzo[d][2]benzazepine-5,7-dione
CID 3561841
4-[(2-benzoylphenyl)iminomethyl]-2-(4-ethoxyphenyl)-3-hydroxyisoquinolin-1-one
CID 2489406
3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709329
3-(1,3-thiazol-2-yl)-1H-quinazoline-2,4-dione
CID 91621526
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
2-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]thiophene-3-carbonitrile
CID 137132847
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
CID 135709408
3-hydroxy-4-(naphthalen-1-yliminomethyl)-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 5052111
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate?
The IUPAC name of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate (CID 2390138) is 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate.
What is the SMILES notation for 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate?
The canonical SMILES for 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate 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]benzoate?
The InChIKey is PYLBVQUROBSCAP-SSDVNMTOSA-M. 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)/p-1/b22-11+.
What are the key properties of 2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate?
2-[[3-hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoate has a molecular weight of 390.40 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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]benzoate is sourced from PubChem (CID 2390138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).