2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide

C20H19N3O5S2 — CID 70686763

IUPAC2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C20H19N3O5S2/c1-3-11-22(15-7-5-4-6-8-15)20(24)16-13-29-19(21-16)14-9-10-18(30(2,27)28)17(12-14)23(25)26/h4-10,12-13H,3,11H2,1-2H3
InChIKeyZBADBMWRFHNYLK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.18
Rot. Bonds7

About 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide

2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 70686763) has the molecular formula C20H19N3O5S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID70686763
Molecular FormulaC20H19N3O5S2
Molecular Weight445.52 g/mol
Exact Mass445.08
IUPAC Name2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1
InChIInChI=1S/C20H19N3O5S2/c1-3-11-22(15-7-5-4-6-8-15)20(24)16-13-29-19(21-16)14-9-10-18(30(2,27)28)17(12-14)23(25)26/h4-10,12-13H,3,11H2,1-2H3
InChIKeyZBADBMWRFHNYLK-UHFFFAOYSA-N
XLogP4.18
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide (CID 70686763) is 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide is CCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1.
What is the InChIKey of 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZBADBMWRFHNYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S2/c1-3-11-22(15-7-5-4-6-8-15)20(24)16-13-29-19(21-16)14-9-10-18(30(2,27)28)17(12-14)23(25)26/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide?
2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-3-nitrophenyl)-N-phenyl-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70686763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).