2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate

C20H16ClN3O4S — CID 134180802

IUPAC2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate
SMILESCOc1cnc2c(-c3nc4ccc(OCCOC(=O)Cl)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H16ClN3O4S/c1-11-7-13(18-15(8-11)23-17(26-2)10-22-18)19-24-14-4-3-12(9-16(14)29-19)27-5-6-28-20(21)25/h3-4,7-10H,5-6H2,1-2H3
InChIKeyCEVQDPFXSWVAEN-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.98
Rot. Bonds6

About 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate

2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate (PubChem CID 134180802) has the molecular formula C20H16ClN3O4S and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate.

Molecular Properties

Compound Name2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate
PubChem CID134180802
Molecular FormulaC20H16ClN3O4S
Molecular Weight429.89 g/mol
Exact Mass429.06
IUPAC Name2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate
SMILESCOc1cnc2c(-c3nc4ccc(OCCOC(=O)Cl)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H16ClN3O4S/c1-11-7-13(18-15(8-11)23-17(26-2)10-22-18)19-24-14-4-3-12(9-16(14)29-19)27-5-6-28-20(21)25/h3-4,7-10H,5-6H2,1-2H3
InChIKeyCEVQDPFXSWVAEN-UHFFFAOYSA-N
XLogP4.98
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate
CID 139522908
2-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
CID 134180622
2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 134180682
ethane;[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]methanol
CID 145443609
2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate
CID 139522742
methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate
CID 134180424
ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide
CID 145443655
2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate
CID 139522633
ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(2-hydroxy-2-methylpropyl)-3-pyridinyl]carbamate;hydroiodide
CID 145443868
2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate
CID 145443808
7-ethyl-6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazole
CID 134174989
methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate
CID 139522331

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate?
The IUPAC name of 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate (CID 134180802) is 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate.
What is the SMILES notation for 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate?
The canonical SMILES for 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate is COc1cnc2c(-c3nc4ccc(OCCOC(=O)Cl)cc4s3)cc(C)cc2n1.
What is the InChIKey of 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate?
The InChIKey is CEVQDPFXSWVAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4S/c1-11-7-13(18-15(8-11)23-17(26-2)10-22-18)19-24-14-4-3-12(9-16(14)29-19)27-5-6-28-20(21)25/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate?
2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate has a molecular weight of 429.89 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate is sourced from PubChem (CID 134180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).