N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

C16H9BrClN3O4S — CID 135644233

IUPACN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9BrClN3O4S/c17-11-6-9(21(24)25)5-8(14(11)22)7-19-20-16(23)15-13(18)10-3-1-2-4-12(10)26-15/h1-7,22H,(H,20,23)/b19-7+
InChIKeyAFBNGCIRXPARTB-FBCYGCLPSA-N
MW454.69 g/mol
LogP4.69
Rot. Bonds4

About N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide

N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 135644233) has the molecular formula C16H9BrClN3O4S and a molecular weight of 454.69 g/mol. Its IUPAC name is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID135644233
Molecular FormulaC16H9BrClN3O4S
Molecular Weight454.69 g/mol
Exact Mass452.92
IUPAC NameN-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1sc2ccccc2c1Cl
InChIInChI=1S/C16H9BrClN3O4S/c17-11-6-9(21(24)25)5-8(14(11)22)7-19-20-16(23)15-13(18)10-3-1-2-4-12(10)26-15/h1-7,22H,(H,20,23)/b19-7+
InChIKeyAFBNGCIRXPARTB-FBCYGCLPSA-N
XLogP4.69
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
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

3-chloro-N-[(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4319097
3-chloro-N-[(E)-(2-hydroxy-6-nitronaphthalen-1-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135822128
3-chloro-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135615009
3-chloro-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6018383
3-chloro-N-[(4-chloro-3-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 4134979
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
3-chloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-methoxy-1-benzothiophene-2-carboxamide
CID 4150525
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
3-chloro-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 1420431
3,5-dichloro-N-[(E)-(2-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 11741322
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
3-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 135578335

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide (CID 135644233) is N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is AFBNGCIRXPARTB-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H9BrClN3O4S/c17-11-6-9(21(24)25)5-8(14(11)22)7-19-20-16(23)15-13(18)10-3-1-2-4-12(10)26-15/h1-7,22H,(H,20,23)/b19-7+.
What are the key properties of N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 454.69 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 135644233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).