N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

C19H14N4O4S — CID 3123698

IUPACN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc3ccccc3s2)o1
InChIInChI=1S/C19H14N4O4S/c1-26-17-10-12(23(24)25)6-8-14(17)16-9-7-13(27-16)11-20-22-19-21-15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,21,22)
InChIKeyQZJWZRNVPPHSPH-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.92
Rot. Bonds6

About N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 3123698) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID3123698
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC NameN-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc3ccccc3s2)o1
InChIInChI=1S/C19H14N4O4S/c1-26-17-10-12(23(24)25)6-8-14(17)16-9-7-13(27-16)11-20-22-19-21-15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,21,22)
InChIKeyQZJWZRNVPPHSPH-UHFFFAOYSA-N
XLogP4.92
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
N-[(E)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
CID 71677334
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
CID 50885197
6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3098966
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 3123698) is N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2nc3ccccc3s2)o1.
What is the InChIKey of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is QZJWZRNVPPHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-26-17-10-12(23(24)25)6-8-14(17)16-9-7-13(27-16)11-20-22-19-21-15-4-2-3-5-18(15)28-19/h2-11H,1H3,(H,21,22).
What are the key properties of N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 394.41 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3123698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).