(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide

C17H17ClN4O4 — CID 135750371

IUPAC(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN4O4/c1-2-14(20-13-6-4-3-5-7-13)17(24)21-19-10-11-8-12(18)9-15(16(11)23)22(25)26/h3-10,14,20,23H,2H2,1H3,(H,21,24)/b19-10-/t14-/m0/s1
InChIKeyDFWMESZWXBRBBP-VAODSVERSA-N
MW376.80 g/mol
LogP3.29
Rot. Bonds7

About (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide

(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide (PubChem CID 135750371) has the molecular formula C17H17ClN4O4 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
PubChem CID135750371
Molecular FormulaC17H17ClN4O4
Molecular Weight376.80 g/mol
Exact Mass376.09
IUPAC Name(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide
SMILESCC[C@H](Nc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H17ClN4O4/c1-2-14(20-13-6-4-3-5-7-13)17(24)21-19-10-11-8-12(18)9-15(16(11)23)22(25)26/h3-10,14,20,23H,2H2,1H3,(H,21,24)/b19-10-/t14-/m0/s1
InChIKeyDFWMESZWXBRBBP-VAODSVERSA-N
XLogP3.29
TPSA116.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750369
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136718670
(2R)-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720633
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 135688283
(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
3-acetamido-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171136007
(2S)-2-(4-bromoanilino)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]butanamide
CID 136757862
1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide (CID 135750371) is (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide is CC[C@H](Nc1ccccc1)C(=O)N/N=C\c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide?
The InChIKey is DFWMESZWXBRBBP-VAODSVERSA-N. The full InChI is InChI=1S/C17H17ClN4O4/c1-2-14(20-13-6-4-3-5-7-13)17(24)21-19-10-11-8-12(18)9-15(16(11)23)22(25)26/h3-10,14,20,23H,2H2,1H3,(H,21,24)/b19-10-/t14-/m0/s1.
What are the key properties of (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide?
(2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide has a molecular weight of 376.80 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]butanamide is sourced from PubChem (CID 135750371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).