N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide

C24H19N3O4S — CID 2279983

IUPACN-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2sc(NC(=O)c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-3-5-18(6-4-15)23(28)26-24-25-21(16-7-11-19(12-8-16)27(29)30)22(32-24)17-9-13-20(31-2)14-10-17/h3-14H,1-2H3,(H,25,26,28)
InChIKeyDTPSWEPQHXSUHM-UHFFFAOYSA-N
MW445.50 g/mol
LogP5.95
Rot. Bonds6

About N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide

N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide (PubChem CID 2279983) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
PubChem CID2279983
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC NameN-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(-c2sc(NC(=O)c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H19N3O4S/c1-15-3-5-18(6-4-15)23(28)26-24-25-21(16-7-11-19(12-8-16)27(29)30)22(32-24)17-9-13-20(31-2)14-10-17/h3-14H,1-2H3,(H,25,26,28)
InChIKeyDTPSWEPQHXSUHM-UHFFFAOYSA-N
XLogP5.95
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
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-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3,5-dinitrobenzamide
CID 126060321
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-[4-(4-fluorophenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 126058063
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
4-chloro-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 2832302
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 4107144
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 12525792

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide (CID 2279983) is N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide is COc1ccc(-c2sc(NC(=O)c3ccc(C)cc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
The InChIKey is DTPSWEPQHXSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-15-3-5-18(6-4-15)23(28)26-24-25-21(16-7-11-19(12-8-16)27(29)30)22(32-24)17-9-13-20(31-2)14-10-17/h3-14H,1-2H3,(H,25,26,28).
What are the key properties of N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide?
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide has a molecular weight of 445.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2279983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).