N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

C19H16N4O4S — CID 51191490

IUPACN-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-12-7-8-14(9-16(12)23(26)27)20-17(24)10-15-11-28-19(21-15)22-18(25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyRWXGAGONRHBHHP-UHFFFAOYSA-N
MW396.43 g/mol
LogP3.79
Rot. Bonds6

About N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide

N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 51191490) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID51191490
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
SMILESCc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-12-7-8-14(9-16(12)23(26)27)20-17(24)10-15-11-28-19(21-15)22-18(25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,24)(H,21,22,25)
InChIKeyRWXGAGONRHBHHP-UHFFFAOYSA-N
XLogP3.79
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
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

N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 20930709
N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567910
N-[4-[2-[3-(methylsulfamoyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 46468648
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
4-[[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]amino]-2-chloro-N-cyclopropylbenzamide
CID 55805399
N-[4-[2-oxo-2-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 55620257
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-methoxy-3-nitrophenyl)acetamide
CID 108789180
N-[4-[2-[4-(2-methoxyphenoxy)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 27901869
N-[4-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 29370806
N-(4-methyl-3-nitrophenyl)-2-naphthalen-2-ylacetamide
CID 26575746
4-acetamido-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041748
N-[4-[2-(2-methoxy-4-methylanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 26841886

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide (CID 51191490) is N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is RWXGAGONRHBHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-12-7-8-14(9-16(12)23(26)27)20-17(24)10-15-11-28-19(21-15)22-18(25)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,24)(H,21,22,25).
What are the key properties of N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 396.43 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 51191490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).