N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide

C20H12N4O5S — CID 3648030

IUPACN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H12N4O5S/c25-19(16-9-8-13(23(26)27)10-18(16)24(28)29)22-20-21-17(11-30-20)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,21,22,25)
InChIKeyWRFCMXPQEBFYID-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.03
Rot. Bonds5

About N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide

N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide (PubChem CID 3648030) has the molecular formula C20H12N4O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
PubChem CID3648030
Molecular FormulaC20H12N4O5S
Molecular Weight420.41 g/mol
Exact Mass420.05
IUPAC NameN-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide
SMILESO=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C20H12N4O5S/c25-19(16-9-8-13(23(26)27)10-18(16)24(28)29)22-20-21-17(11-30-20)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,21,22,25)
InChIKeyWRFCMXPQEBFYID-UHFFFAOYSA-N
XLogP5.03
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.03
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-naphthalen-1-yl-1,3-thiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 4117062
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 4091155
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 3500120
N-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 99148440
2-chloro-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 39015982
2-[2-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamoyl]phenyl]benzoic acid
CID 3228346
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278
4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
N-[4-[2-(naphthalene-1-carbonylamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 5066416
4-fluoro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)benzamide
CID 694785
2-nitro-6-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 3110581
2-chloro-4-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4826312

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide?
The IUPAC name of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide (CID 3648030) is N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide.
What is the SMILES notation for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide?
The canonical SMILES for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide is O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide?
The InChIKey is WRFCMXPQEBFYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O5S/c25-19(16-9-8-13(23(26)27)10-18(16)24(28)29)22-20-21-17(11-30-20)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,21,22,25).
What are the key properties of N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide?
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide has a molecular weight of 420.41 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-2,4-dinitrobenzamide is sourced from PubChem (CID 3648030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).