methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate

C20H17N3O3S — CID 139522331

IUPACmethyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOCc1cnc2c(-c3nc4ccc(C(=O)OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H17N3O3S/c1-11-6-14(18-16(7-11)22-13(9-21-18)10-25-2)19-23-15-5-4-12(20(24)26-3)8-17(15)27-19/h4-9H,10H2,1-3H3
InChIKeySNQSHQBFNZVWAX-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.15
Rot. Bonds4

About methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate

methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate (PubChem CID 139522331) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate
PubChem CID139522331
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namemethyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate
SMILESCOCc1cnc2c(-c3nc4ccc(C(=O)OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H17N3O3S/c1-11-6-14(18-16(7-11)22-13(9-21-18)10-25-2)19-23-15-5-4-12(20(24)26-3)8-17(15)27-19/h4-9H,10H2,1-3H3
InChIKeySNQSHQBFNZVWAX-UHFFFAOYSA-N
XLogP4.15
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazole
CID 139522795
[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
CID 153434366
4,5-difluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
CID 139522691
4-chloro-6-fluoro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole
CID 139522811
2-[[4-chloro-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]oxy]ethanol
CID 134181532
tert-butyl N-ethyl-N-[[2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-4-methyl-1,3-benzothiazol-6-yl]oxy]carbamate
CID 175372502
2-[[2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl carbonochloridate
CID 134180802
1-[5-(6-methoxy-4-methyl-1,3-benzothiazol-2-yl)-7-methylquinoxalin-2-yl]-N,N-dimethylmethanamine
CID 134181346
methyl 3-(6-hydroxy-1,3-benzothiazol-2-yl)benzoate
CID 58138527
2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 134180682
ethyl 2-(2-chlorophenyl)-1,3-benzothiazole-6-carboxylate
CID 95930233
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate (CID 139522331) is methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate is COCc1cnc2c(-c3nc4ccc(C(=O)OC)cc4s3)cc(C)cc2n1.
What is the InChIKey of methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is SNQSHQBFNZVWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-11-6-14(18-16(7-11)22-13(9-21-18)10-25-2)19-23-15-5-4-12(20(24)26-3)8-17(15)27-19/h4-9H,10H2,1-3H3.
What are the key properties of methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 139522331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).