5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one

C18H17N3O3S — CID 78789608

IUPAC5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCC(C)c1ccc(-c2ncc(Cn3cc([N+](=O)[O-])ccc3=O)s2)cc1
InChIInChI=1S/C18H17N3O3S/c1-12(2)13-3-5-14(6-4-13)18-19-9-16(25-18)11-20-10-15(21(23)24)7-8-17(20)22/h3-10,12H,11H2,1-2H3
InChIKeyDXEMPSQNDNEEMM-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.05
Rot. Bonds5

About 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one

5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one (PubChem CID 78789608) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one
PubChem CID78789608
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one
SMILESCC(C)c1ccc(-c2ncc(Cn3cc([N+](=O)[O-])ccc3=O)s2)cc1
InChIInChI=1S/C18H17N3O3S/c1-12(2)13-3-5-14(6-4-13)18-19-9-16(25-18)11-20-10-15(21(23)24)7-8-17(20)22/h3-10,12H,11H2,1-2H3
InChIKeyDXEMPSQNDNEEMM-UHFFFAOYSA-N
XLogP4.05
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The IUPAC name of 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one (CID 78789608) is 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one.
What is the SMILES notation for 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The canonical SMILES for 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one is CC(C)c1ccc(-c2ncc(Cn3cc([N+](=O)[O-])ccc3=O)s2)cc1.
What is the InChIKey of 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
The InChIKey is DXEMPSQNDNEEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12(2)13-3-5-14(6-4-13)18-19-9-16(25-18)11-20-10-15(21(23)24)7-8-17(20)22/h3-10,12H,11H2,1-2H3.
What are the key properties of 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one?
5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one has a molecular weight of 355.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 78789608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).