N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide

C19H17ClFN5O2S — CID 46300766

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
SMILESCC1CCc2c(sc3nnn(CC(=O)N/N=C/c4c(F)cccc4Cl)c(=O)c23)C1
InChIInChI=1S/C19H17ClFN5O2S/c1-10-5-6-11-15(7-10)29-18-17(11)19(28)26(25-24-18)9-16(27)23-22-8-12-13(20)3-2-4-14(12)21/h2-4,8,10H,5-7,9H2,1H3,(H,23,27)/b22-8+
InChIKeyHMAIXUOELXLECD-GZIVZEMBSA-N
MW433.90 g/mol
LogP2.92
Rot. Bonds4

About N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide (PubChem CID 46300766) has the molecular formula C19H17ClFN5O2S and a molecular weight of 433.90 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
PubChem CID46300766
Molecular FormulaC19H17ClFN5O2S
Molecular Weight433.90 g/mol
Exact Mass433.08
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
SMILESCC1CCc2c(sc3nnn(CC(=O)N/N=C/c4c(F)cccc4Cl)c(=O)c23)C1
InChIInChI=1S/C19H17ClFN5O2S/c1-10-5-6-11-15(7-10)29-18-17(11)19(28)26(25-24-18)9-16(27)23-22-8-12-13(20)3-2-4-14(12)21/h2-4,8,10H,5-7,9H2,1H3,(H,23,27)/b22-8+
InChIKeyHMAIXUOELXLECD-GZIVZEMBSA-N
XLogP2.92
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 44641206
N-(3-chloro-4-fluorophenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1182115
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300772
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1193748
N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 46300784
N-(5-chloro-2-methylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189299
N-(2,3-dimethylphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194006
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1194024
2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7453876
2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(3-methylphenyl)acetamide
CID 2793203
N-(2,5-dimethylphenyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 4189165
N-[2,6-di(propan-2-yl)phenyl]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
CID 1194031

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide (CID 46300766) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide is CC1CCc2c(sc3nnn(CC(=O)N/N=C/c4c(F)cccc4Cl)c(=O)c23)C1.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
The InChIKey is HMAIXUOELXLECD-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H17ClFN5O2S/c1-10-5-6-11-15(7-10)29-18-17(11)19(28)26(25-24-18)9-16(27)23-22-8-12-13(20)3-2-4-14(12)21/h2-4,8,10H,5-7,9H2,1H3,(H,23,27)/b22-8+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide has a molecular weight of 433.90 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide is sourced from PubChem (CID 46300766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).