5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide

C21H17N3O6S — CID 21046058

IUPAC5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc(OC)c(Cc2ccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)o2)c1
InChIInChI=1S/C21H17N3O6S/c1-28-14-4-7-17(29-2)12(9-14)10-15-5-8-18(30-15)20(25)23-21-22-16-6-3-13(24(26)27)11-19(16)31-21/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyGJSKKIRULAYYIZ-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.66
Rot. Bonds7

About 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide

5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 21046058) has the molecular formula C21H17N3O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID21046058
Molecular FormulaC21H17N3O6S
Molecular Weight439.45 g/mol
Exact Mass439.08
IUPAC Name5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc(OC)c(Cc2ccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)o2)c1
InChIInChI=1S/C21H17N3O6S/c1-28-14-4-7-17(29-2)12(9-14)10-15-5-8-18(30-15)20(25)23-21-22-16-6-3-13(24(26)27)11-19(16)31-21/h3-9,11H,10H2,1-2H3,(H,22,23,25)
InChIKeyGJSKKIRULAYYIZ-UHFFFAOYSA-N
XLogP4.66
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

5-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-4-oxopyran-2-carboxamide
CID 27378245
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-[(3-methoxyphenoxy)methyl]furan-2-carboxamide
CID 35523457
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
5-[(2,5-dimethoxyphenyl)methyl]-N-(2-methoxyphenyl)furan-2-carboxamide
CID 21045960
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073
N-(3-chloro-4-methoxyphenyl)-5-[(2,5-dimethoxyphenyl)methyl]furan-2-carboxamide
CID 21047655
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 21046058) is 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide is COc1ccc(OC)c(Cc2ccc(C(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)o2)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is GJSKKIRULAYYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6S/c1-28-14-4-7-17(29-2)12(9-14)10-15-5-8-18(30-15)20(25)23-21-22-16-6-3-13(24(26)27)11-19(16)31-21/h3-9,11H,10H2,1-2H3,(H,22,23,25).
What are the key properties of 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 21046058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).