N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide

C23H18N4O3S — CID 3954610

IUPACN-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
SMILESCc1cccc(Nc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cs2)c1
InChIInChI=1S/C23H18N4O3S/c1-15-3-2-4-19(13-15)25-23-26-21(14-31-23)16-5-9-18(10-6-16)24-22(28)17-7-11-20(12-8-17)27(29)30/h2-14H,1H3,(H,24,28)(H,25,26)
InChIKeyJVMNMVUCTJMPNZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP6.02
Rot. Bonds6

About N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide

N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide (PubChem CID 3954610) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
PubChem CID3954610
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC NameN-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
SMILESCc1cccc(Nc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cs2)c1
InChIInChI=1S/C23H18N4O3S/c1-15-3-2-4-19(13-15)25-23-26-21(14-31-23)16-5-9-18(10-6-16)24-22(28)17-7-11-20(12-8-17)27(29)30/h2-14H,1H3,(H,24,28)(H,25,26)
InChIKeyJVMNMVUCTJMPNZ-UHFFFAOYSA-N
XLogP6.02
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 56.02
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-methoxy-N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 5178891
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
3,5-dinitro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 110492904
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 1194542
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 16745797
N-(3-chloro-4-methylphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 19132871
methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
CID 4169959
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
ethyl 4-(carbamothioylamino)benzoate;ethyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]benzoate;hydrobromide
CID 160990265

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide (CID 3954610) is N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide is Cc1cccc(Nc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)cs2)c1.
What is the InChIKey of N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide?
The InChIKey is JVMNMVUCTJMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-15-3-2-4-19(13-15)25-23-26-21(14-31-23)16-5-9-18(10-6-16)24-22(28)17-7-11-20(12-8-17)27(29)30/h2-14H,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide?
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide has a molecular weight of 430.49 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 3954610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).