(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

C13H10BrN3O4S — CID 5435235

IUPAC(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN3O4S/c14-9-3-1-8(2-4-9)12(18)13(19)16-15-7-10-5-6-11(22-10)17(20)21/h1-7,12,18H,(H,16,19)/b15-7-/t12-/m0/s1
InChIKeyUSWWDQRWWSXAJE-CUTJPZLCSA-N
MW384.21 g/mol
LogP2.60
Rot. Bonds5

About (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide

(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (PubChem CID 5435235) has the molecular formula C13H10BrN3O4S and a molecular weight of 384.21 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
PubChem CID5435235
Molecular FormulaC13H10BrN3O4S
Molecular Weight384.21 g/mol
Exact Mass382.96
IUPAC Name(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H10BrN3O4S/c14-9-3-1-8(2-4-9)12(18)13(19)16-15-7-10-5-6-11(22-10)17(20)21/h1-7,12,18H,(H,16,19)/b15-7-/t12-/m0/s1
InChIKeyUSWWDQRWWSXAJE-CUTJPZLCSA-N
XLogP2.60
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

2-(4-bromophenyl)-2-hydroxy-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4281066
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6013567
2-(4-bromo-2,6-dimethylphenoxy)-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5438506
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
2-[[5-[(4-bromoanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide
CID 71833427
(2S)-2-naphthalen-1-yloxy-N-[(5-nitrothiophen-2-yl)methylideneamino]propanamide
CID 129439552
N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-2-carboxamide
CID 5334616
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide (CID 5435235) is (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is O=C(N/N=C\c1ccc([N+](=O)[O-])s1)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
The InChIKey is USWWDQRWWSXAJE-CUTJPZLCSA-N. The full InChI is InChI=1S/C13H10BrN3O4S/c14-9-3-1-8(2-4-9)12(18)13(19)16-15-7-10-5-6-11(22-10)17(20)21/h1-7,12,18H,(H,16,19)/b15-7-/t12-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide?
(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide has a molecular weight of 384.21 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 5435235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).