4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole

C23H19N3O4S2 — CID 103597321

IUPAC4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole
SMILESCOc1ccc(OC)c(-c2csc(-c3ccnc(SCc4cccc([N+](=O)[O-])c4)c3)n2)c1
InChIInChI=1S/C23H19N3O4S2/c1-29-18-6-7-21(30-2)19(12-18)20-14-32-23(25-20)16-8-9-24-22(11-16)31-13-15-4-3-5-17(10-15)26(27)28/h3-12,14H,13H2,1-2H3
InChIKeyKWXGDLNRUQMOJC-UHFFFAOYSA-N
MW465.56 g/mol
LogP6.09
Rot. Bonds8

About 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole

4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole (PubChem CID 103597321) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole
PubChem CID103597321
Molecular FormulaC23H19N3O4S2
Molecular Weight465.56 g/mol
Exact Mass465.08
IUPAC Name4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole
SMILESCOc1ccc(OC)c(-c2csc(-c3ccnc(SCc4cccc([N+](=O)[O-])c4)c3)n2)c1
InChIInChI=1S/C23H19N3O4S2/c1-29-18-6-7-21(30-2)19(12-18)20-14-32-23(25-20)16-8-9-24-22(11-16)31-13-15-4-3-5-17(10-15)26(27)28/h3-12,14H,13H2,1-2H3
InChIKeyKWXGDLNRUQMOJC-UHFFFAOYSA-N
XLogP6.09
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyphenyl)-2-(3-nitrophenyl)-1,3-thiazole
CID 60528720
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
4-[2-[2-[(4-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazol-4-yl]benzonitrile
CID 103597594
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
CID 67972358
3-[2-(2-ethylsulfanyl-4-pyridinyl)-1,3-thiazol-4-yl]-2,6-dimethoxyphenol
CID 103597559
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-[3-(diethylamino)propyl]-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide;hydrochloride
CID 171667855
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole (CID 103597321) is 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole is COc1ccc(OC)c(-c2csc(-c3ccnc(SCc4cccc([N+](=O)[O-])c4)c3)n2)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole?
The InChIKey is KWXGDLNRUQMOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-29-18-6-7-21(30-2)19(12-18)20-14-32-23(25-20)16-8-9-24-22(11-16)31-13-15-4-3-5-17(10-15)26(27)28/h3-12,14H,13H2,1-2H3.
What are the key properties of 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole?
4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole has a molecular weight of 465.56 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-2-[2-[(3-nitrophenyl)methylsulfanyl]-4-pyridinyl]-1,3-thiazole is sourced from PubChem (CID 103597321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).