[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol

C20H18FN3O3S — CID 153434366

IUPAC[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
SMILESCOCc1cnc2c(-c3nc4c(CO)c(F)c(OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H18FN3O3S/c1-10-4-12(18-14(5-10)23-11(7-22-18)9-26-2)20-24-19-13(8-25)17(21)15(27-3)6-16(19)28-20/h4-7,25H,8-9H2,1-3H3
InChIKeyRBRIKSXBVPHMGL-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.00
Rot. Bonds5

About [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol

[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol (PubChem CID 153434366) has the molecular formula C20H18FN3O3S and a molecular weight of 399.45 g/mol. Its IUPAC name is [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol.

Molecular Properties

Compound Name[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
PubChem CID153434366
Molecular FormulaC20H18FN3O3S
Molecular Weight399.45 g/mol
Exact Mass399.11
IUPAC Name[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol
SMILESCOCc1cnc2c(-c3nc4c(CO)c(F)c(OC)cc4s3)cc(C)cc2n1
InChIInChI=1S/C20H18FN3O3S/c1-10-4-12(18-14(5-10)23-11(7-22-18)9-26-2)20-24-19-13(8-25)17(21)15(27-3)6-16(19)28-20/h4-7,25H,8-9H2,1-3H3
InChIKeyRBRIKSXBVPHMGL-UHFFFAOYSA-N
XLogP4.00
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The IUPAC name of [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol (CID 153434366) is [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol.
What is the SMILES notation for [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The canonical SMILES for [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol is COCc1cnc2c(-c3nc4c(CO)c(F)c(OC)cc4s3)cc(C)cc2n1.
What is the InChIKey of [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
The InChIKey is RBRIKSXBVPHMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S/c1-10-4-12(18-14(5-10)23-11(7-22-18)9-26-2)20-24-19-13(8-25)17(21)15(27-3)6-16(19)28-20/h4-7,25H,8-9H2,1-3H3.
What are the key properties of [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol?
[5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol has a molecular weight of 399.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-methoxy-2-[2-(methoxymethyl)-7-methylquinoxalin-5-yl]-1,3-benzothiazol-4-yl]methanol is sourced from PubChem (CID 153434366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).