N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide

C15H11BrIN3O4S — CID 137173012

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1cc(Br)cc(I)c1O
InChIInChI=1S/C15H11BrIN3O4S/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21)/b18-7-
InChIKeyKTEBFFMHAHTACC-WSVATBPTSA-N
MW536.15 g/mol
LogP3.91
Rot. Bonds6

About N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide

N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 137173012) has the molecular formula C15H11BrIN3O4S and a molecular weight of 536.15 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID137173012
Molecular FormulaC15H11BrIN3O4S
Molecular Weight536.15 g/mol
Exact Mass534.87
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1cc(Br)cc(I)c1O
InChIInChI=1S/C15H11BrIN3O4S/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21)/b18-7-
InChIKeyKTEBFFMHAHTACC-WSVATBPTSA-N
XLogP3.91
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.15
LogP ≤ 53.91
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': 'iodine', '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

N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 137064628
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 3252277
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 1367251
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-chloro-2-nitrophenoxy)acetamide
CID 135628792
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135627954
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 136887163

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (CID 137173012) is N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1cc(Br)cc(I)c1O.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is KTEBFFMHAHTACC-WSVATBPTSA-N. The full InChI is InChI=1S/C15H11BrIN3O4S/c16-10-5-9(15(22)13(17)6-10)7-18-19-14(21)8-25-12-3-1-11(2-4-12)20(23)24/h1-7,22H,8H2,(H,19,21)/b18-7-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 536.15 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 137173012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).