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

C14H18ClN5O6S — CID 174358596

IUPAC2-[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
SMILESCl.NC1SC=C(CC(=O)O)N1Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C14H17N5O6S.ClH/c15-14-18(8(5-26-14)3-10(20)21)4-6-1-7(19(24)25)2-9-11(6)17-13(23)12(22)16-9;/h1-2,5,12-14,16-17,22-23H,3-4,15H2,(H,20,21);1H
InChIKeyPBQRLYDGZOKVCE-UHFFFAOYSA-N
MW419.85 g/mol
LogP0.60
Rot. Bonds5

About 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

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 (PubChem CID 174358596) has the molecular formula C14H18ClN5O6S and a molecular weight of 419.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174358596
Molecular FormulaC14H18ClN5O6S
Molecular Weight419.85 g/mol
Exact Mass419.07
IUPAC Name2-[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
SMILESCl.NC1SC=C(CC(=O)O)N1Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2
InChIInChI=1S/C14H17N5O6S.ClH/c15-14-18(8(5-26-14)3-10(20)21)4-6-1-7(19(24)25)2-9-11(6)17-13(23)12(22)16-9;/h1-2,5,12-14,16-17,22-23H,3-4,15H2,(H,20,21);1H
InChIKeyPBQRLYDGZOKVCE-UHFFFAOYSA-N
XLogP0.60
TPSA174.22 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.85
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.NC1SC=C(CC(=O)O)N1Cc1cc([N+](=O)[O-])cc2c1NC(O)C(O)N2.
What is the InChIKey of 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?
The InChIKey is PBQRLYDGZOKVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O6S.ClH/c15-14-18(8(5-26-14)3-10(20)21)4-6-1-7(19(24)25)2-9-11(6)17-13(23)12(22)16-9;/h1-2,5,12-14,16-17,22-23H,3-4,15H2,(H,20,21);1H.
What are the key properties of 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?
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 has a molecular weight of 419.85 g/mol, XLogP of 0.60, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174358596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).