ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate

C16H17N5O6S — CID 57025428

IUPACethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1=CSC(N)N1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H17N5O6S/c1-2-27-12(22)5-10-7-28-16(17)20(10)6-8-3-9(21(25)26)4-11-13(8)19-15(24)14(23)18-11/h3-4,7,16H,2,5-6,17H2,1H3,(H,18,23)(H,19,24)
InChIKeyKALRHVOANNRLSV-UHFFFAOYSA-N
MW407.41 g/mol
LogP0.71
Rot. Bonds6

About ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate

ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate (PubChem CID 57025428) has the molecular formula C16H17N5O6S and a molecular weight of 407.41 g/mol. Its IUPAC name is ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate
PubChem CID57025428
Molecular FormulaC16H17N5O6S
Molecular Weight407.41 g/mol
Exact Mass407.09
IUPAC Nameethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)CC1=CSC(N)N1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C16H17N5O6S/c1-2-27-12(22)5-10-7-28-16(17)20(10)6-8-3-9(21(25)26)4-11-13(8)19-15(24)14(23)18-11/h3-4,7,16H,2,5-6,17H2,1H3,(H,18,23)(H,19,24)
InChIKeyKALRHVOANNRLSV-UHFFFAOYSA-N
XLogP0.71
TPSA164.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate;hydrobromide
CID 70271850
ethyl 1-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]pyrazole-3-carboxylate;hydrobromide
CID 70272047
5-[(2-methylaziridin-1-yl)methyl]-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 18706668
2-[2-amino-3-[(2,3-dihydroxy-7-nitro-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 174358596
7-nitro-5-(1,3-thiazolidin-3-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 18706540
2-amino-3-hydroxy-2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]propanoic acid
CID 174434793
4-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-1,2,4-triazole-3-carboxylic acid
CID 18706626
2-[carboxymethyl-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]amino]acetic acid
CID 18706657
5-(9H-acridin-10-ylmethyl)-7-nitro-1,4-dihydroquinoxaline-2,3-dione
CID 151810187
2-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]acetic acid
CID 18706345
7-nitro-5-[(3-oxopyrrolidin-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrobromide
CID 139812183
7-nitro-5-[(propan-2-ylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 18706560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate (CID 57025428) is ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate is CCOC(=O)CC1=CSC(N)N1Cc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate?
The InChIKey is KALRHVOANNRLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O6S/c1-2-27-12(22)5-10-7-28-16(17)20(10)6-8-3-9(21(25)26)4-11-13(8)19-15(24)14(23)18-11/h3-4,7,16H,2,5-6,17H2,1H3,(H,18,23)(H,19,24).
What are the key properties of ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate has a molecular weight of 407.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-3-[(7-nitro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methyl]-2H-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 57025428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).