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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Related Compounds

1-[(2-amino-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-one
CID 79774260
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
3-methyl-5-nitro-1-[(4-propan-2-ylphenyl)methyl]pyridin-2-one
CID 84570882
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]-5-nitropyridin-2-one
CID 80608894
1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-one
CID 27041288
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78760424
oxolan-2-yl-[4-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 78787878
2-[(4-nitrophenyl)methyl]-5-(4-propan-2-ylphenyl)tetrazole
CID 8642868
2-(5-nitro-2-oxo-1-pyridinyl)-N-[(1R)-1-phenylethyl]acetamide
CID 7890378
1-[(4-amino-2-pyridinyl)methyl]-5-nitropyridin-2-one
CID 79251125
1-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-nitropyridin-2-one
CID 18202279
5-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78763772

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).