(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide

C22H15N5O7S — CID 44946178

IUPAC(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C22H15N5O7S/c1-33-16-7-9-18-19(12-16)35-22(24-18)25(23-13-17-8-11-21(34-17)27(31)32)20(28)10-4-14-2-5-15(6-3-14)26(29)30/h2-13H,1H3/b10-4+,23-13+
InChIKeyDEAADZCBIZRLSL-MOGPEYIJSA-N
MW493.46 g/mol
LogP4.79
Rot. Bonds8

About (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 44946178) has the molecular formula C22H15N5O7S and a molecular weight of 493.46 g/mol. Its IUPAC name is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID44946178
Molecular FormulaC22H15N5O7S
Molecular Weight493.46 g/mol
Exact Mass493.07
IUPAC Name(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1
InChIInChI=1S/C22H15N5O7S/c1-33-16-7-9-18-19(12-16)35-22(24-18)25(23-13-17-8-11-21(34-17)27(31)32)20(28)10-4-14-2-5-15(6-3-14)26(29)30/h2-13H,1H3/b10-4+,23-13+
InChIKeyDEAADZCBIZRLSL-MOGPEYIJSA-N
XLogP4.79
TPSA154.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44945985
(E)-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 44945248
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7543708
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946142
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-thiophen-2-ylprop-2-enamide
CID 44945793
N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945829
(E)-N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 44945130
3,5-dimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945764
2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 44946168
N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 73451151
4-(azepan-1-ylsulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44946162
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3-(4-nitrophenyl)prop-2-enamide
CID 44943099

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide (CID 44946178) is (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)sc2c1.
What is the InChIKey of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is DEAADZCBIZRLSL-MOGPEYIJSA-N. The full InChI is InChI=1S/C22H15N5O7S/c1-33-16-7-9-18-19(12-16)35-22(24-18)25(23-13-17-8-11-21(34-17)27(31)32)20(28)10-4-14-2-5-15(6-3-14)26(29)30/h2-13H,1H3/b10-4+,23-13+.
What are the key properties of (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 493.46 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 44946178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).