4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide

C18H14N4O4S — CID 17361103

IUPAC4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O4S/c1-11-6-7-12(10-15(11)22(25)26)16(23)20-14-5-3-2-4-13(14)17(24)21-18-19-8-9-27-18/h2-10H,1H3,(H,20,23)(H,19,21,24)
InChIKeyAJOBUZRFZNCZMV-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.86
Rot. Bonds5

About 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide

4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide (PubChem CID 17361103) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
PubChem CID17361103
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O4S/c1-11-6-7-12(10-15(11)22(25)26)16(23)20-14-5-3-2-4-13(14)17(24)21-18-19-8-9-27-18/h2-10H,1H3,(H,20,23)(H,19,21,24)
InChIKeyAJOBUZRFZNCZMV-UHFFFAOYSA-N
XLogP3.86
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.86
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

4-methyl-3-[(4-nitrobenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 22636158
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
4-anilino-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 27257229
2-methyl-3-nitro-N-(1,3-thiazol-2-yl)benzamide;hydrobromide
CID 162319898
N-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 40820702
3,5-dimethoxy-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361080
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
3,5-dichloro-4-methoxy-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361254
2-(methylamino)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 112580537
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
2-[(2-methoxybenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361063

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide (CID 17361103) is 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2nccs2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide?
The InChIKey is AJOBUZRFZNCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-11-6-7-12(10-15(11)22(25)26)16(23)20-14-5-3-2-4-13(14)17(24)21-18-19-8-9-27-18/h2-10H,1H3,(H,20,23)(H,19,21,24).
What are the key properties of 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide?
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide has a molecular weight of 382.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 17361103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).