N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide

C19H13N3O5S — CID 44916112

IUPACN-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc2oc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2c1
InChIInChI=1S/C19H13N3O5S/c1-26-14-6-7-16-12(8-14)9-17(27-16)15-10-28-19(20-15)21-18(23)11-2-4-13(5-3-11)22(24)25/h2-10H,1H3,(H,20,21,23)
InChIKeyNGCDYRMVGQJGQM-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.73
Rot. Bonds5

About N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide

N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide (PubChem CID 44916112) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
PubChem CID44916112
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC NameN-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide
SMILESCOc1ccc2oc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2c1
InChIInChI=1S/C19H13N3O5S/c1-26-14-6-7-16-12(8-14)9-17(27-16)15-10-28-19(20-15)21-18(23)11-2-4-13(5-3-11)22(24)25/h2-10H,1H3,(H,20,21,23)
InChIKeyNGCDYRMVGQJGQM-UHFFFAOYSA-N
XLogP4.73
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
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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Related Compounds

4-ethylsulfanyl-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916198
2-[[4-(6-methoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]carbamoyl]-4-nitrobenzoic acid
CID 21205537
2,5-dichloro-N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916137
4-cyano-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916270
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
N-(2-chloro-4-nitrophenyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84550434
4-amino-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 8747992
4-methoxy-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 9094711
N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 44916210

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide (CID 44916112) is N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide is COc1ccc2oc(-c3csc(NC(=O)c4ccc([N+](=O)[O-])cc4)n3)cc2c1.
What is the InChIKey of N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
The InChIKey is NGCDYRMVGQJGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S/c1-26-14-6-7-16-12(8-14)9-17(27-16)15-10-28-19(20-15)21-18(23)11-2-4-13(5-3-11)22(24)25/h2-10H,1H3,(H,20,21,23).
What are the key properties of N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide?
N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide has a molecular weight of 395.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 44916112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).