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

C20H20BrN5O3S — CID 46300772

IUPACN-[(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
SMILESCOc1ccc(/C=N\NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1Br
InChIInChI=1S/C20H20BrN5O3S/c1-11-3-5-13-16(7-11)30-19-18(13)20(28)26(25-24-19)10-17(27)23-22-9-12-4-6-15(29-2)14(21)8-12/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,23,27)/b22-9-
InChIKeyRHUSVWROEFIKQR-AFPJDJCSSA-N
MW490.38 g/mol
LogP2.90
Rot. Bonds5

About 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

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 (PubChem CID 46300772) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID46300772
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC NameN-[(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
SMILESCOc1ccc(/C=N\NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1Br
InChIInChI=1S/C20H20BrN5O3S/c1-11-3-5-13-16(7-11)30-19-18(13)20(28)26(25-24-19)10-17(27)23-22-9-12-4-6-15(29-2)14(21)8-12/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,23,27)/b22-9-
InChIKeyRHUSVWROEFIKQR-AFPJDJCSSA-N
XLogP2.90
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C=N\NC(=O)Cn2nnc3sc4c(c3c2=O)CCC(C)C4)cc1Br.
What is the InChIKey of 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?
The InChIKey is RHUSVWROEFIKQR-AFPJDJCSSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-11-3-5-13-16(7-11)30-19-18(13)20(28)26(25-24-19)10-17(27)23-22-9-12-4-6-15(29-2)14(21)8-12/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,23,27)/b22-9-.
What are the key properties of 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?
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 has a molecular weight of 490.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46300772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).