4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one

C13H10N4O3S — CID 106381959

IUPAC4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc([N+](=O)[O-])c3ccncc23)cs1
InChIInChI=1S/C13H10N4O3S/c18-13-16-8(7-21-13)5-15-11-1-2-12(17(19)20)9-3-4-14-6-10(9)11/h1-4,6-7,15H,5H2,(H,16,18)
InChIKeyWXTCATAAJIIVCA-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.50
Rot. Bonds4

About 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381959) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381959
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNc2ccc([N+](=O)[O-])c3ccncc23)cs1
InChIInChI=1S/C13H10N4O3S/c18-13-16-8(7-21-13)5-15-11-1-2-12(17(19)20)9-3-4-14-6-10(9)11/h1-4,6-7,15H,5H2,(H,16,18)
InChIKeyWXTCATAAJIIVCA-UHFFFAOYSA-N
XLogP2.50
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
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

4-[(2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775093
5-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-8-amine
CID 103141399
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
4-[(4-methylsulfonyl-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775116
8-nitro-N-(1H-pyrazol-4-ylmethyl)isoquinolin-5-amine
CID 61000500
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
N-(furan-2-ylmethyl)-5-nitroisoquinolin-8-amine
CID 103141136
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
4-[(5-chloro-4-fluoro-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 106382088
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one (CID 106381959) is 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNc2ccc([N+](=O)[O-])c3ccncc23)cs1.
What is the InChIKey of 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is WXTCATAAJIIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c18-13-16-8(7-21-13)5-15-11-1-2-12(17(19)20)9-3-4-14-6-10(9)11/h1-4,6-7,15H,5H2,(H,16,18).
What are the key properties of 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 302.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-nitroisoquinolin-8-yl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).