N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C19H10BrFN4O3S2 — CID 44942805

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H10BrFN4O3S2/c20-12-3-1-11(2-4-12)10-22-24(18(26)15-7-8-17(29-15)25(27)28)19-23-14-6-5-13(21)9-16(14)30-19/h1-10H/b22-10+
InChIKeyNVJCLXKIOKUQGK-LSHDLFTRSA-N
MW505.35 g/mol
LogP5.85
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 44942805) has the molecular formula C19H10BrFN4O3S2 and a molecular weight of 505.35 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID44942805
Molecular FormulaC19H10BrFN4O3S2
Molecular Weight505.35 g/mol
Exact Mass503.94
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESO=C(c1ccc([N+](=O)[O-])s1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H10BrFN4O3S2/c20-12-3-1-11(2-4-12)10-22-24(18(26)15-7-8-17(29-15)25(27)28)19-23-14-6-5-13(21)9-16(14)30-19/h1-10H/b22-10+
InChIKeyNVJCLXKIOKUQGK-LSHDLFTRSA-N
XLogP5.85
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942903
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
CID 44944458
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44943920
N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942845
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 44943389
N-[(E)-benzylideneamino]-5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 44942714
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943392
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-phenylbenzamide
CID 44943615
N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942818
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944825
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44943643

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 44942805) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is O=C(c1ccc([N+](=O)[O-])s1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is NVJCLXKIOKUQGK-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H10BrFN4O3S2/c20-12-3-1-11(2-4-12)10-22-24(18(26)15-7-8-17(29-15)25(27)28)19-23-14-6-5-13(21)9-16(14)30-19/h1-10H/b22-10+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 505.35 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 44942805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).