3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide

C22H21N3O5S — CID 53308260

IUPAC3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCCCOc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C22H21N3O5S/c1-29-10-4-11-30-19-14-16(7-8-17-5-2-3-6-20(17)25(27)28)13-18(15-19)21(26)24-22-23-9-12-31-22/h2-3,5-9,12-15H,4,10-11H2,1H3,(H,23,24,26)/b8-7+
InChIKeyTXBZOXBSZWLOJN-BQYQJAHWSA-N
MW439.49 g/mol
LogP4.89
Rot. Bonds10

About 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide

3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 53308260) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID53308260
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCOCCCOc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C22H21N3O5S/c1-29-10-4-11-30-19-14-16(7-8-17-5-2-3-6-20(17)25(27)28)13-18(15-19)21(26)24-22-23-9-12-31-22/h2-3,5-9,12-15H,4,10-11H2,1H3,(H,23,24,26)/b8-7+
InChIKeyTXBZOXBSZWLOJN-BQYQJAHWSA-N
XLogP4.89
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349177
3-[2-[2-(methanesulfonamido)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 53307866
3-[2-[4-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 53308115
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
CID 67305784
3-[2-[3-(N-acetylanilino)phenyl]ethyl]-5-(3-methoxypropoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 53307951
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
CID 139080774
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361413
3-(2-methylprop-2-enoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 6473256
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 27257229
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361103
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
CID 67307262

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide (CID 53308260) is 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide is COCCCOc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is TXBZOXBSZWLOJN-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-29-10-4-11-30-19-14-16(7-8-17-5-2-3-6-20(17)25(27)28)13-18(15-19)21(26)24-22-23-9-12-31-22/h2-3,5-9,12-15H,4,10-11H2,1H3,(H,23,24,26)/b8-7+.
What are the key properties of 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide?
3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 439.49 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropoxy)-5-[(E)-2-(2-nitrophenyl)ethenyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 53308260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).