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

C13H15N3O3S — CID 106380464

IUPAC4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc(C(C)NCc2csc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-8-3-4-10(5-12(8)16(18)19)9(2)14-6-11-7-20-13(17)15-11/h3-5,7,9,14H,6H2,1-2H3,(H,15,17)
InChIKeyPJGCQFUAEVLKQA-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.50
Rot. Bonds5

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

4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380464) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380464
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
SMILESCc1ccc(C(C)NCc2csc(=O)[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3S/c1-8-3-4-10(5-12(8)16(18)19)9(2)14-6-11-7-20-13(17)15-11/h3-5,7,9,14H,6H2,1-2H3,(H,15,17)
InChIKeyPJGCQFUAEVLKQA-UHFFFAOYSA-N
XLogP2.50
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
4-[[1-(3-chloro-4-fluorophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380156
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
4-[(2-bromo-5-methyl-4-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382154
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
(1S)-2-[[(1R)-1-(4-methyl-3-nitrophenyl)ethyl]amino]-1-thiophen-3-ylethanol
CID 97232542

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380464) is 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is Cc1ccc(C(C)NCc2csc(=O)[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is PJGCQFUAEVLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-3-4-10(5-12(8)16(18)19)9(2)14-6-11-7-20-13(17)15-11/h3-5,7,9,14H,6H2,1-2H3,(H,15,17).
What are the key properties of 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 293.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).