N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide

C20H18N4O4S — CID 24660448

IUPACN-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O4S/c1-14-5-7-15(8-6-14)13-23-9-10-29-20(23)22-18(25)12-21-19(26)16-3-2-4-17(11-16)24(27)28/h2-11H,12-13H2,1H3,(H,21,26)/b22-20-
InChIKeyPSZLKAGCSOGVSR-XDOYNYLZSA-N
MW410.46 g/mol
LogP2.67
Rot. Bonds6

About N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 24660448) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID24660448
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1ccc(Cn2ccs/c2=N\C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O4S/c1-14-5-7-15(8-6-14)13-23-9-10-29-20(23)22-18(25)12-21-19(26)16-3-2-4-17(11-16)24(27)28/h2-11H,12-13H2,1H3,(H,21,26)/b22-20-
InChIKeyPSZLKAGCSOGVSR-XDOYNYLZSA-N
XLogP2.67
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.67
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

(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
cis-(1S,2R)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-nitrocyclopropane-1-carboxamide
CID 51950675
[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 24653575
3-benzyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazol-2-imine
CID 175238635
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-(2-oxo-1-pyridinyl)acetamide
CID 24660441
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
N-[2-[[(4-ethylphenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55394717
N-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 90496756
3-chloro-N-[3-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 46137185
4-methyl-N-[3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 93306639

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide (CID 24660448) is N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide is Cc1ccc(Cn2ccs/c2=N\C(=O)CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is PSZLKAGCSOGVSR-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-14-5-7-15(8-6-14)13-23-9-10-29-20(23)22-18(25)12-21-19(26)16-3-2-4-17(11-16)24(27)28/h2-11H,12-13H2,1H3,(H,21,26)/b22-20-.
What are the key properties of N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 410.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 24660448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).