N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine

C18H12BrN3O3S — CID 126045222

IUPACN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine
SMILESCOc1ccc(Br)c2c1-c1nc(N=Cc3cccc([N+](=O)[O-])c3)sc1C2
InChIInChI=1S/C18H12BrN3O3S/c1-25-14-6-5-13(19)12-8-15-17(16(12)14)21-18(26-15)20-9-10-3-2-4-11(7-10)22(23)24/h2-7,9H,8H2,1H3
InChIKeyBERJOHOVAULBHE-UHFFFAOYSA-N
MW430.28 g/mol
LogP5.14
Rot. Bonds4

About N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine

N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine (PubChem CID 126045222) has the molecular formula C18H12BrN3O3S and a molecular weight of 430.28 g/mol. Its IUPAC name is N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine
PubChem CID126045222
Molecular FormulaC18H12BrN3O3S
Molecular Weight430.28 g/mol
Exact Mass428.98
IUPAC NameN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine
SMILESCOc1ccc(Br)c2c1-c1nc(N=Cc3cccc([N+](=O)[O-])c3)sc1C2
InChIInChI=1S/C18H12BrN3O3S/c1-25-14-6-5-13(19)12-8-15-17(16(12)14)21-18(26-15)20-9-10-3-2-4-11(7-10)22(23)24/h2-7,9H,8H2,1H3
InChIKeyBERJOHOVAULBHE-UHFFFAOYSA-N
XLogP5.14
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-chlorophenyl)methanimine
CID 4122585
(E)-1-(3-bromo-4-methoxyphenyl)-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimine
CID 46741674
N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)naphthalene-1-carboxamide
CID 126061401
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
2-methoxy-4-[[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 137089393
N-(1,3-benzothiazol-2-yl)-1-(4-bromo-3-nitrophenyl)methanimine
CID 2832836
2-methoxy-4-[[4-(4-methylphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]iminomethyl]phenol
CID 4176315
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
6-methyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 6944680
1-(2-methoxy-5-methylphenyl)-3-[(3-nitrophenyl)methylideneamino]thiourea
CID 5218623
3-bromo-4-methoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4654337

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine?
The IUPAC name of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine (CID 126045222) is N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine.
What is the SMILES notation for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine?
The canonical SMILES for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine is COc1ccc(Br)c2c1-c1nc(N=Cc3cccc([N+](=O)[O-])c3)sc1C2.
What is the InChIKey of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine?
The InChIKey is BERJOHOVAULBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S/c1-25-14-6-5-13(19)12-8-15-17(16(12)14)21-18(26-15)20-9-10-3-2-4-11(7-10)22(23)24/h2-7,9H,8H2,1H3.
What are the key properties of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine?
N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine has a molecular weight of 430.28 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-nitrophenyl)methanimine is sourced from PubChem (CID 126045222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).