2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol

C29H26FN3O3S — CID 90094780

IUPAC2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1OCCO
InChIInChI=1S/C29H26FN3O3S/c1-18-11-21(4-6-24(18)30)29-23(20-5-7-25-28(13-20)37-17-33-25)14-22(16-32-29)31-15-19-3-8-26(36-10-9-34)27(12-19)35-2/h3-8,11-14,16-17,31,34H,9-10,15H2,1-2H3
InChIKeyFLPPDPUGDLRCSP-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.46
Rot. Bonds9

About 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol

2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol (PubChem CID 90094780) has the molecular formula C29H26FN3O3S and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol
PubChem CID90094780
Molecular FormulaC29H26FN3O3S
Molecular Weight515.61 g/mol
Exact Mass515.17
IUPAC Name2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol
SMILESCOc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1OCCO
InChIInChI=1S/C29H26FN3O3S/c1-18-11-21(4-6-24(18)30)29-23(20-5-7-25-28(13-20)37-17-33-25)14-22(16-32-29)31-15-19-3-8-26(36-10-9-34)27(12-19)35-2/h3-8,11-14,16-17,31,34H,9-10,15H2,1-2H3
InChIKeyFLPPDPUGDLRCSP-UHFFFAOYSA-N
XLogP6.46
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol?
The IUPAC name of 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol (CID 90094780) is 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol?
The canonical SMILES for 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol is COc1cc(CNc2cnc(-c3ccc(F)c(C)c3)c(-c3ccc4ncsc4c3)c2)ccc1OCCO.
What is the InChIKey of 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol?
The InChIKey is FLPPDPUGDLRCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3S/c1-18-11-21(4-6-24(18)30)29-23(20-5-7-25-28(13-20)37-17-33-25)14-22(16-32-29)31-15-19-3-8-26(36-10-9-34)27(12-19)35-2/h3-8,11-14,16-17,31,34H,9-10,15H2,1-2H3.
What are the key properties of 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol?
2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol has a molecular weight of 515.61 g/mol, XLogP of 6.46, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 90094780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).