(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide

C19H16BrN3O3S — CID 135889239

IUPAC(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide
SMILESC[C@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1sc2ccccc2c1O
InChIInChI=1S/C19H16BrN3O3S/c1-12(26-22-10-13-6-8-14(20)9-7-13)19(25)23-21-11-17-18(24)15-4-2-3-5-16(15)27-17/h2-12,24H,1H3,(H,23,25)/b21-11-,22-10+/t12-/m0/s1
InChIKeyKLIUUYZUXAVNQC-GNRXITMVSA-N
MW446.33 g/mol
LogP4.26
Rot. Bonds6

About (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide

(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide (PubChem CID 135889239) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide
PubChem CID135889239
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide
SMILESC[C@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1sc2ccccc2c1O
InChIInChI=1S/C19H16BrN3O3S/c1-12(26-22-10-13-6-8-14(20)9-7-13)19(25)23-21-11-17-18(24)15-4-2-3-5-16(15)27-17/h2-12,24H,1H3,(H,23,25)/b21-11-,22-10+/t12-/m0/s1
InChIKeyKLIUUYZUXAVNQC-GNRXITMVSA-N
XLogP4.26
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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 (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide (CID 135889239) is (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide is C[C@H](O/N=C/c1ccc(Br)cc1)C(=O)N/N=C\c1sc2ccccc2c1O.
What is the InChIKey of (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide?
The InChIKey is KLIUUYZUXAVNQC-GNRXITMVSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-12(26-22-10-13-6-8-14(20)9-7-13)19(25)23-21-11-17-18(24)15-4-2-3-5-16(15)27-17/h2-12,24H,1H3,(H,23,25)/b21-11-,22-10+/t12-/m0/s1.
What are the key properties of (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide?
(2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide has a molecular weight of 446.33 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-(4-bromophenyl)methylideneamino]oxy-N-[(Z)-(3-hydroxy-1-benzothiophen-2-yl)methylideneamino]propanamide is sourced from PubChem (CID 135889239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).