N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

C21H16N4O5S — CID 46464152

IUPACN-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H16N4O5S/c26-19(12-23-20(27)13-4-3-5-14(10-13)25(28)29)22-11-15-8-9-17(30-15)21-24-16-6-1-2-7-18(16)31-21/h1-10H,11-12H2,(H,22,26)(H,23,27)
InChIKeyVYZSFCNEGHHBGD-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.51
Rot. Bonds7

About N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 46464152) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID46464152
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC NameN-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H16N4O5S/c26-19(12-23-20(27)13-4-3-5-14(10-13)25(28)29)22-11-15-8-9-17(30-15)21-24-16-6-1-2-7-18(16)31-21/h1-10H,11-12H2,(H,22,26)(H,23,27)
InChIKeyVYZSFCNEGHHBGD-UHFFFAOYSA-N
XLogP3.51
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 46464152) is N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is VYZSFCNEGHHBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c26-19(12-23-20(27)13-4-3-5-14(10-13)25(28)29)22-11-15-8-9-17(30-15)21-24-16-6-1-2-7-18(16)31-21/h1-10H,11-12H2,(H,22,26)(H,23,27).
What are the key properties of N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 436.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 46464152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).