2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid

C14H11BrN4O4S — CID 18706608

IUPAC2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C14H11BrN4O4S/c15-7-1-6(11-9(2-7)18-12(22)13(23)19-11)4-16-14-17-8(5-24-14)3-10(20)21/h1-2,5H,3-4H2,(H,16,17)(H,18,22)(H,19,23)(H,20,21)
InChIKeyMQKHKLAIZHBCPL-UHFFFAOYSA-N
MW411.24 g/mol
LogP1.67
Rot. Bonds5

About 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 18706608) has the molecular formula C14H11BrN4O4S and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID18706608
Molecular FormulaC14H11BrN4O4S
Molecular Weight411.24 g/mol
Exact Mass409.97
IUPAC Name2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C14H11BrN4O4S/c15-7-1-6(11-9(2-7)18-12(22)13(23)19-11)4-16-14-17-8(5-24-14)3-10(20)21/h1-2,5H,3-4H2,(H,16,17)(H,18,22)(H,19,23)(H,20,21)
InChIKeyMQKHKLAIZHBCPL-UHFFFAOYSA-N
XLogP1.67
TPSA127.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid (CID 18706608) is 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NCc2cc(Br)cc3[nH]c(=O)c(=O)[nH]c23)n1.
What is the InChIKey of 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MQKHKLAIZHBCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O4S/c15-7-1-6(11-9(2-7)18-12(22)13(23)19-11)4-16-14-17-8(5-24-14)3-10(20)21/h1-2,5H,3-4H2,(H,16,17)(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 411.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-bromo-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)methylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 18706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).