N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide

C12H8BrClN2OS — CID 5332413

IUPACN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide
SMILESO=C(N/N=C/c1ccc(Br)s1)c1cccc(Cl)c1
InChIInChI=1S/C12H8BrClN2OS/c13-11-5-4-10(18-11)7-15-16-12(17)8-2-1-3-9(14)6-8/h1-7H,(H,16,17)/b15-7+
InChIKeyVHGQLCIBHJCMQJ-VIZOYTHASA-N
MW343.63 g/mol
LogP3.93
Rot. Bonds3

About N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide (PubChem CID 5332413) has the molecular formula C12H8BrClN2OS and a molecular weight of 343.63 g/mol. Its IUPAC name is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide
PubChem CID5332413
Molecular FormulaC12H8BrClN2OS
Molecular Weight343.63 g/mol
Exact Mass341.92
IUPAC NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide
SMILESO=C(N/N=C/c1ccc(Br)s1)c1cccc(Cl)c1
InChIInChI=1S/C12H8BrClN2OS/c13-11-5-4-10(18-11)7-15-16-12(17)8-2-1-3-9(14)6-8/h1-7H,(H,16,17)/b15-7+
InChIKeyVHGQLCIBHJCMQJ-VIZOYTHASA-N
XLogP3.93
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide?
The IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide (CID 5332413) is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide.
What is the SMILES notation for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide?
The canonical SMILES for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide is O=C(N/N=C/c1ccc(Br)s1)c1cccc(Cl)c1.
What is the InChIKey of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide?
The InChIKey is VHGQLCIBHJCMQJ-VIZOYTHASA-N. The full InChI is InChI=1S/C12H8BrClN2OS/c13-11-5-4-10(18-11)7-15-16-12(17)8-2-1-3-9(14)6-8/h1-7H,(H,16,17)/b15-7+.
What are the key properties of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide?
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide has a molecular weight of 343.63 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-chlorobenzamide is sourced from PubChem (CID 5332413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).