7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

C12H9N5O4S — CID 18706473

IUPAC7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNc3nccs3)c2[nH]c1=O
InChIInChI=1S/C12H9N5O4S/c18-10-11(19)16-9-6(5-14-12-13-1-2-22-12)3-7(17(20)21)4-8(9)15-10/h1-4H,5H2,(H,13,14)(H,15,18)(H,16,19)
InChIKeyPHSLAJGKHCATDI-UHFFFAOYSA-N
MW319.30 g/mol
LogP1.19
Rot. Bonds4

About 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione

7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 18706473) has the molecular formula C12H9N5O4S and a molecular weight of 319.30 g/mol. Its IUPAC name is 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID18706473
Molecular FormulaC12H9N5O4S
Molecular Weight319.30 g/mol
Exact Mass319.04
IUPAC Name7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc([N+](=O)[O-])cc(CNc3nccs3)c2[nH]c1=O
InChIInChI=1S/C12H9N5O4S/c18-10-11(19)16-9-6(5-14-12-13-1-2-22-12)3-7(17(20)21)4-8(9)15-10/h1-4H,5H2,(H,13,14)(H,15,18)(H,16,19)
InChIKeyPHSLAJGKHCATDI-UHFFFAOYSA-N
XLogP1.19
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560
7-nitro-5-[(pyridin-4-ylmethylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione;dihydrobromide
CID 18706669
7-nitro-5-[(piperidin-1-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 173306739
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
N-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pentanamide
CID 54202406
5-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-5-oxopentanoic acid
CID 57119351
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3-thiazol-2-amine
CID 4976351
3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 18706490
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-2-phosphonobutanoic acid
CID 18706348
5-[(1-methyl-2,6-dioxopiperazin-1-ium-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706303
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657

Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 18706473) is 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3nccs3)c2[nH]c1=O.
What is the InChIKey of 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is PHSLAJGKHCATDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O4S/c18-10-11(19)16-9-6(5-14-12-13-1-2-22-12)3-7(17(20)21)4-8(9)15-10/h1-4H,5H2,(H,13,14)(H,15,18)(H,16,19).
What are the key properties of 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione?
7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 319.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-[(1,3-thiazol-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 18706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).