N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide

C16H13BrN4O2S — CID 146171464

IUPACN-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESO=[N+]([O-])c1ccccc1/C=N/Nc1[nH+]c(-c2ccccc2)cs1.[Br-]
InChIInChI=1S/C16H12N4O2S.BrH/c21-20(22)15-9-5-4-8-13(15)10-17-19-16-18-14(11-23-16)12-6-2-1-3-7-12;/h1-11H,(H,18,19);1H/b17-10+;
InChIKeyBUKLRQRLDLWAEH-LZMXEPDESA-N
MW405.28 g/mol
LogP0.59
Rot. Bonds5

About N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide

N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 146171464) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound NameN-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID146171464
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC NameN-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESO=[N+]([O-])c1ccccc1/C=N/Nc1[nH+]c(-c2ccccc2)cs1.[Br-]
InChIInChI=1S/C16H12N4O2S.BrH/c21-20(22)15-9-5-4-8-13(15)10-17-19-16-18-14(11-23-16)12-6-2-1-3-7-12;/h1-11H,(H,18,19);1H/b17-10+;
InChIKeyBUKLRQRLDLWAEH-LZMXEPDESA-N
XLogP0.59
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide (CID 146171464) is N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide is O=[N+]([O-])c1ccccc1/C=N/Nc1[nH+]c(-c2ccccc2)cs1.[Br-].
What is the InChIKey of N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is BUKLRQRLDLWAEH-LZMXEPDESA-N. The full InChI is InChI=1S/C16H12N4O2S.BrH/c21-20(22)15-9-5-4-8-13(15)10-17-19-16-18-14(11-23-16)12-6-2-1-3-7-12;/h1-11H,(H,18,19);1H/b17-10+;.
What are the key properties of N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 405.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 146171464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).