2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C16H14ClN5O3 — CID 1021462

IUPAC2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C16H14ClN5O3/c1-25-14-7-11(17)6-10(16(14)24)8-18-20-15(23)9-22-13-5-3-2-4-12(13)19-21-22/h2-8,24H,9H2,1H3,(H,20,23)
InChIKeySFIZCENHOQMMKT-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.95
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1021462) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID1021462
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(Cl)cc(C=NNC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C16H14ClN5O3/c1-25-14-7-11(17)6-10(16(14)24)8-18-20-15(23)9-22-13-5-3-2-4-12(13)19-21-22/h2-8,24H,9H2,1H3,(H,20,23)
InChIKeySFIZCENHOQMMKT-UHFFFAOYSA-N
XLogP1.95
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 1021462) is 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(Cl)cc(C=NNC(=O)Cn2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is SFIZCENHOQMMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-25-14-7-11(17)6-10(16(14)24)8-18-20-15(23)9-22-13-5-3-2-4-12(13)19-21-22/h2-8,24H,9H2,1H3,(H,20,23).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 359.77 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1021462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).