4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide

C18H14N4O5S — CID 108727304

IUPAC4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C18H14N4O5S/c1-10-16(21(24)25)7-13(8-17(10)22(26)27)18(23)20-14-5-3-12(4-6-14)15-9-28-11(2)19-15/h3-9H,1-2H3,(H,20,23)
InChIKeyWMOYVQCDXCIMIN-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.50
Rot. Bonds5

About 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide

4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide (PubChem CID 108727304) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
PubChem CID108727304
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
SMILESCc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C18H14N4O5S/c1-10-16(21(24)25)7-13(8-17(10)22(26)27)18(23)20-14-5-3-12(4-6-14)15-9-28-11(2)19-15/h3-9H,1-2H3,(H,20,23)
InChIKeyWMOYVQCDXCIMIN-UHFFFAOYSA-N
XLogP4.50
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
4-methyl-N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 19174835
4-acetamido-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167057
4-iodo-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 27167049
4-chloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitrobenzamide
CID 30859161
4-(dimethylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 108727305
3-methoxy-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 737892
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
4-methyl-3,5-dinitro-N-(4-sulfamoylphenyl)benzamide
CID 19174927
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8533850
tert-butyl N-[4-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
CID 55414687
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 26953310

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The IUPAC name of 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide (CID 108727304) is 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide.
What is the SMILES notation for 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The canonical SMILES for 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide is Cc1nc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)cs1.
What is the InChIKey of 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
The InChIKey is WMOYVQCDXCIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c1-10-16(21(24)25)7-13(8-17(10)22(26)27)18(23)20-14-5-3-12(4-6-14)15-9-28-11(2)19-15/h3-9H,1-2H3,(H,20,23).
What are the key properties of 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide?
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide has a molecular weight of 398.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 108727304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).