methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate

C26H19N3O3S — CID 46214541

IUPACmethyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H19N3O3S/c1-31-25(30)18-10-8-17(9-11-18)21-5-4-16-27-24(21)32-20-14-12-19(13-15-20)28-26-29-22-6-2-3-7-23(22)33-26/h2-16H,1H3,(H,28,29)
InChIKeyPWXFIXPKUHAHRO-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.68
Rot. Bonds6

About methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate

methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate (PubChem CID 46214541) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate
PubChem CID46214541
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Namemethyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C26H19N3O3S/c1-31-25(30)18-10-8-17(9-11-18)21-5-4-16-27-24(21)32-20-14-12-19(13-15-20)28-26-29-22-6-2-3-7-23(22)33-26/h2-16H,1H3,(H,28,29)
InChIKeyPWXFIXPKUHAHRO-UHFFFAOYSA-N
XLogP6.68
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate?
The IUPAC name of methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate (CID 46214541) is methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate is COC(=O)c1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate?
The InChIKey is PWXFIXPKUHAHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-31-25(30)18-10-8-17(9-11-18)21-5-4-16-27-24(21)32-20-14-12-19(13-15-20)28-26-29-22-6-2-3-7-23(22)33-26/h2-16H,1H3,(H,28,29).
What are the key properties of methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate?
methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate has a molecular weight of 453.52 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]benzoate is sourced from PubChem (CID 46214541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).