N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide

C17H13N3O3S — CID 723009

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(13-7-4-8-14(10-13)20(22)23)19-17-18-11-15(24-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,19,21)
InChIKeyDRYWONDMFJQRKD-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.89
Rot. Bonds5

About N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide

N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide (PubChem CID 723009) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
PubChem CID723009
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide
SMILESO=C(Nc1ncc(Cc2ccccc2)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O3S/c21-16(13-7-4-8-14(10-13)20(22)23)19-17-18-11-15(24-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,19,21)
InChIKeyDRYWONDMFJQRKD-UHFFFAOYSA-N
XLogP3.89
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 1113549
N-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-4-propan-2-yloxybenzamide
CID 4007991
N-(5-benzyl-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 37035111
1-[5-[(3-nitrophenyl)methyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 23933123
N-[2-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 37149125
3-nitro-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 22170547
N-(5-benzyl-1,3-thiazol-2-yl)-3-(pyrazol-1-ylmethyl)benzamide
CID 46971236
N-(5-benzyl-1,3-thiazol-2-yl)-3,5-dimethoxybenzamide
CID 52896563
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 37035145
(E)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 7535975
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
N-(5-benzyl-1,3-thiazol-2-yl)-2-chloro-6-fluorobenzamide
CID 51152768

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide (CID 723009) is N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide is O=C(Nc1ncc(Cc2ccccc2)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
The InChIKey is DRYWONDMFJQRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c21-16(13-7-4-8-14(10-13)20(22)23)19-17-18-11-15(24-17)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,18,19,21).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide?
N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide has a molecular weight of 339.38 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 723009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).