2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate

C20H16ClFN4O4S — CID 139522908

IUPAC2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate
SMILESCOc1cnc2c(-c3nc4c(Cl)c(F)c(OCCOC(N)=O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H16ClFN4O4S/c1-9-5-10(17-11(6-9)25-14(28-2)8-24-17)19-26-18-13(31-19)7-12(16(22)15(18)21)29-3-4-30-20(23)27/h5-8H,3-4H2,1-2H3,(H2,23,27)
InChIKeyNJTJHIGAXMYDDW-UHFFFAOYSA-N
MW462.89 g/mol
LogP4.49
Rot. Bonds6

About 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate

2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate (PubChem CID 139522908) has the molecular formula C20H16ClFN4O4S and a molecular weight of 462.89 g/mol. Its IUPAC name is 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate.

Molecular Properties

Compound Name2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate
PubChem CID139522908
Molecular FormulaC20H16ClFN4O4S
Molecular Weight462.89 g/mol
Exact Mass462.06
IUPAC Name2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate
SMILESCOc1cnc2c(-c3nc4c(Cl)c(F)c(OCCOC(N)=O)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H16ClFN4O4S/c1-9-5-10(17-11(6-9)25-14(28-2)8-24-17)19-26-18-13(31-19)7-12(16(22)15(18)21)29-3-4-30-20(23)27/h5-8H,3-4H2,1-2H3,(H2,23,27)
InChIKeyNJTJHIGAXMYDDW-UHFFFAOYSA-N
XLogP4.49
TPSA109.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
1-[2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl]-3-pyridin-3-ylurea
CID 134181397
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
[(2R)-1-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl]-(6-fluoro-5-methyl-3-pyridinyl)carbamic acid
CID 155057727
2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate
CID 134180802
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
4,5-difluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
CID 139522691
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
2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol
CID 134181532
2-[6-methoxy-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-4-yl]ethanol
CID 134180622
[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
CID 153434366

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate?
The IUPAC name of 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate (CID 139522908) is 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate.
What is the SMILES notation for 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate?
The canonical SMILES for 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate is COc1cnc2c(-c3nc4c(Cl)c(F)c(OCCOC(N)=O)cc4s3)cc(C)cc2n1.
What is the InChIKey of 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate?
The InChIKey is NJTJHIGAXMYDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O4S/c1-9-5-10(17-11(6-9)25-14(28-2)8-24-17)19-26-18-13(31-19)7-12(16(22)15(18)21)29-3-4-30-20(23)27/h5-8H,3-4H2,1-2H3,(H2,23,27).
What are the key properties of 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate?
2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate has a molecular weight of 462.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbamate is sourced from PubChem (CID 139522908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).