2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C23H15N3O4S — CID 22831135

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H15N3O4S/c27-21(11-16-12-30-20-9-8-14-4-1-2-7-18(14)22(16)20)25-23-24-19(13-31-23)15-5-3-6-17(10-15)26(28)29/h1-10,12-13H,11H2,(H,24,25,27)
InChIKeyNVZKDQTZIAJMCZ-UHFFFAOYSA-N
MW429.46 g/mol
LogP5.80
Rot. Bonds5

About 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 22831135) has the molecular formula C23H15N3O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID22831135
Molecular FormulaC23H15N3O4S
Molecular Weight429.46 g/mol
Exact Mass429.08
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(Cc1coc2ccc3ccccc3c12)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H15N3O4S/c27-21(11-16-12-30-20-9-8-14-4-1-2-7-18(14)22(16)20)25-23-24-19(13-31-23)15-5-3-6-17(10-15)26(28)29/h1-10,12-13H,11H2,(H,24,25,27)
InChIKeyNVZKDQTZIAJMCZ-UHFFFAOYSA-N
XLogP5.80
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16583518
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
2-(4-methoxy-3-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16848061
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
2-(6-methyl-1-benzofuran-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2598479
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 4117062
N-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18900813
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 22831135) is 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is O=C(Cc1coc2ccc3ccccc3c12)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is NVZKDQTZIAJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O4S/c27-21(11-16-12-30-20-9-8-14-4-1-2-7-18(14)22(16)20)25-23-24-19(13-31-23)15-5-3-6-17(10-15)26(28)29/h1-10,12-13H,11H2,(H,24,25,27).
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 429.46 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 22831135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).