3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one

C13H15N3O3S — CID 62209731

IUPAC3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one
SMILESCCNc1ccc(Cn2c(C)csc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-14-11-5-4-10(6-12(11)16(18)19)7-15-9(2)8-20-13(15)17/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKNAUNJBEQVKOOD-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.61
Rot. Bonds5

About 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one

3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one (PubChem CID 62209731) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one
PubChem CID62209731
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one
SMILESCCNc1ccc(Cn2c(C)csc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-3-14-11-5-4-10(6-12(11)16(18)19)7-15-9(2)8-20-13(15)17/h4-6,8,14H,3,7H2,1-2H3
InChIKeyKNAUNJBEQVKOOD-UHFFFAOYSA-N
XLogP2.61
TPSA77.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.61
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

3-[(4-hydrazinyl-3-nitrophenyl)methyl]-4-methyl-1,3-thiazol-2-one
CID 55050806
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-3-methylpyridin-2-one
CID 63172349
4-(azocan-1-ylmethyl)-N-ethyl-2-nitroaniline
CID 62183054
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[[4-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 62941360
N-ethyl-4-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 83219748
1-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methylpiperidin-4-ol
CID 81097349
N-ethyl-4-[(3-methylpyrrolidin-1-yl)methyl]-2-nitroaniline
CID 55046125
4-(ethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-3-nitrobenzamide
CID 26362764
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
N-ethyl-4-(2-methoxyethoxymethyl)-2-nitroaniline
CID 62194607
4-(butan-2-yloxymethyl)-N-ethyl-2-nitroaniline
CID 55044511

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one (CID 62209731) is 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one is CCNc1ccc(Cn2c(C)csc2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one?
The InChIKey is KNAUNJBEQVKOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-14-11-5-4-10(6-12(11)16(18)19)7-15-9(2)8-20-13(15)17/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one?
3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-3-nitrophenyl]methyl]-4-methyl-1,3-thiazol-2-one is sourced from PubChem (CID 62209731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).