4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

C25H18N2O4S — CID 162757132

IUPAC4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2cccc(C#N)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18N2O4S/c1-15-24(32-23(27-15)14-31-20-7-2-4-16(10-20)13-26)19-6-3-5-17(11-19)18-8-9-21(25(29)30)22(28)12-18/h2-12,28H,14H2,1H3,(H,29,30)
InChIKeyDZXOMPDSTWSVBA-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.64
Rot. Bonds6

About 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid

4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (PubChem CID 162757132) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
PubChem CID162757132
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid
SMILESCc1nc(COc2cccc(C#N)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C25H18N2O4S/c1-15-24(32-23(27-15)14-31-20-7-2-4-16(10-20)13-26)19-6-3-5-17(11-19)18-8-9-21(25(29)30)22(28)12-18/h2-12,28H,14H2,1H3,(H,29,30)
InChIKeyDZXOMPDSTWSVBA-UHFFFAOYSA-N
XLogP5.64
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

US20230348450, Example 105
CID 162757207
US20230348450, Example 320
CID 162757111
US20230348450, Example 312
CID 162757128
US20230348450, Example 104
CID 162757295
US20230348450, Example 317
CID 162757311
US20230348450, Example 4
CID 162757087
US20230348450, Example 102
CID 162757143
US20230348450, Example 93
CID 162757154
US20230348450, Example 289
CID 162757175
US20230348450, Example 269
CID 162757186
US20230348450, Example 82
CID 162757226
US20230348450, Example 252
CID 162757248

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid (CID 162757132) is 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is Cc1nc(COc2cccc(C#N)c2)sc1-c1cccc(-c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is DZXOMPDSTWSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4S/c1-15-24(32-23(27-15)14-31-20-7-2-4-16(10-20)13-26)19-6-3-5-17(11-19)18-8-9-21(25(29)30)22(28)12-18/h2-12,28H,14H2,1H3,(H,29,30).
What are the key properties of 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid?
4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 442.50 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3-cyanophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162757132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).