(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

C17H16ClN5O3 — CID 135688976

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)[C@H](C)n2nnc3ccccc32)cc(Cl)c1O
InChIInChI=1S/C17H16ClN5O3/c1-10(23-14-6-4-3-5-13(14)20-22-23)17(25)21-19-9-11-7-12(18)16(24)15(8-11)26-2/h3-10,24H,1-2H3,(H,21,25)/b19-9+/t10-/m0/s1
InChIKeyFYNUOOJGCCFBDP-XPAGJJBOSA-N
MW373.80 g/mol
LogP2.51
Rot. Bonds5

About (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135688976) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
PubChem CID135688976
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)[C@H](C)n2nnc3ccccc32)cc(Cl)c1O
InChIInChI=1S/C17H16ClN5O3/c1-10(23-14-6-4-3-5-13(14)20-22-23)17(25)21-19-9-11-7-12(18)16(24)15(8-11)26-2/h3-10,24H,1-2H3,(H,21,25)/b19-9+/t10-/m0/s1
InChIKeyFYNUOOJGCCFBDP-XPAGJJBOSA-N
XLogP2.51
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
(2S)-2-(benzotriazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]propanamide
CID 721705
(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135782039
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 92849204
(2S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(benzotriazol-1-yl)propanamide
CID 5397362
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (CID 135688976) is (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)[C@H](C)n2nnc3ccccc32)cc(Cl)c1O.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is FYNUOOJGCCFBDP-XPAGJJBOSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-10(23-14-6-4-3-5-13(14)20-22-23)17(25)21-19-9-11-7-12(18)16(24)15(8-11)26-2/h3-10,24H,1-2H3,(H,21,25)/b19-9+/t10-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 373.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135688976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).