N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C21H17ClN4O5S — CID 71466608

IUPACN-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCOc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1
InChIInChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-7-8-14(31-2)10-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+
InChIKeyLVFNNRQUCPDBRO-FOKLQQMPSA-N
MW472.91 g/mol
LogP2.91
Rot. Bonds4

About N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 71466608) has the molecular formula C21H17ClN4O5S and a molecular weight of 472.91 g/mol. Its IUPAC name is N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID71466608
Molecular FormulaC21H17ClN4O5S
Molecular Weight472.91 g/mol
Exact Mass472.06
IUPAC NameN-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCOc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1
InChIInChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-7-8-14(31-2)10-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+
InChIKeyLVFNNRQUCPDBRO-FOKLQQMPSA-N
XLogP2.91
TPSA121.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide 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

N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 5390979
2-chloro-N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 9016382
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 94838497
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 3538909
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 1274174
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
N'-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061370
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 98103014
N-(6-chloro-2-pyridinyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54720115
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 1117095
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]acetamide
CID 94838495
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]cyclopropanecarboxamide
CID 9234987

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 71466608) is N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is COc1ccc2cc(/C=N/NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3C)c(Cl)nc2c1.
What is the InChIKey of N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is LVFNNRQUCPDBRO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17ClN4O5S/c1-26-18(19(27)15-5-3-4-6-17(15)32(26,29)30)21(28)25-23-11-13-9-12-7-8-14(31-2)10-16(12)24-20(13)22/h3-11,27H,1-2H3,(H,25,28)/b23-11+.
What are the key properties of N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 472.91 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 71466608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).