N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

C25H17ClN4O3S — CID 27690303

IUPACN'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESO=C1CSc2ccc(C(=O)NNC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2N1
InChIInChI=1S/C25H17ClN4O3S/c26-18-7-3-1-6-16(18)20-12-17(15-5-2-4-8-19(15)27-20)25(33)30-29-24(32)14-9-10-22-21(11-14)28-23(31)13-34-22/h1-12H,13H2,(H,28,31)(H,29,32)(H,30,33)
InChIKeyHBOVKWBLAGZORP-UHFFFAOYSA-N
MW488.96 g/mol
LogP4.67
Rot. Bonds3

About N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide

N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (PubChem CID 27690303) has the molecular formula C25H17ClN4O3S and a molecular weight of 488.96 g/mol. Its IUPAC name is N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
PubChem CID27690303
Molecular FormulaC25H17ClN4O3S
Molecular Weight488.96 g/mol
Exact Mass488.07
IUPAC NameN'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
SMILESO=C1CSc2ccc(C(=O)NNC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2N1
InChIInChI=1S/C25H17ClN4O3S/c26-18-7-3-1-6-16(18)20-12-17(15-5-2-4-8-19(15)27-20)25(33)30-29-24(32)14-9-10-22-21(11-14)28-23(31)13-34-22/h1-12H,13H2,(H,28,31)(H,29,32)(H,30,33)
InChIKeyHBOVKWBLAGZORP-UHFFFAOYSA-N
XLogP4.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.96
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N'-(pyridine-3-carbonyl)quinoline-4-carbohydrazide
CID 26641277
2-(2-chlorophenyl)-N'-(2-chloropyridine-4-carbonyl)quinoline-4-carbohydrazide
CID 46523882
2-(2-chlorophenyl)-N'-(furan-3-carbonyl)quinoline-4-carbohydrazide
CID 27020677
N-[2-(2-chlorophenyl)-3H-benzimidazol-5-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 60525874
2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
N-[(2S)-1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 35781286
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N'-(5,6-dichloropyridine-3-carbonyl)-2-pyridin-2-ylquinoline-4-carbohydrazide
CID 4963799
N-(2-amino-2-oxoethoxy)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 167970107

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The IUPAC name of N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide (CID 27690303) is N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide.
What is the SMILES notation for N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The canonical SMILES for N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is O=C1CSc2ccc(C(=O)NNC(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)cc2N1.
What is the InChIKey of N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
The InChIKey is HBOVKWBLAGZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O3S/c26-18-7-3-1-6-16(18)20-12-17(15-5-2-4-8-19(15)27-20)25(33)30-29-24(32)14-9-10-22-21(11-14)28-23(31)13-34-22/h1-12H,13H2,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide?
N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide has a molecular weight of 488.96 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-chlorophenyl)quinoline-4-carbonyl]-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide is sourced from PubChem (CID 27690303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).