5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one

C27H28N2O4S — CID 140584671

IUPAC5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCc1nc(OCC[C@H](C)O)ccc1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1C
InChIInChI=1S/C27H28N2O4S/c1-17(30)13-14-32-27-12-11-24(19(3)28-27)23-6-4-5-21(18(23)2)16-33-22-9-7-20(8-10-22)25-15-26(31)29-34-25/h4-12,15,17,30H,13-14,16H2,1-3H3,(H,29,31)/t17-/m0/s1
InChIKeyWFSGDJLIVNBCTR-KRWDZBQOSA-N
MW476.60 g/mol
LogP5.51
Rot. Bonds9

About 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one

5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one (PubChem CID 140584671) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one
PubChem CID140584671
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Name5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one
SMILESCc1nc(OCC[C@H](C)O)ccc1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1C
InChIInChI=1S/C27H28N2O4S/c1-17(30)13-14-32-27-12-11-24(19(3)28-27)23-6-4-5-21(18(23)2)16-33-22-9-7-20(8-10-22)25-15-26(31)29-34-25/h4-12,15,17,30H,13-14,16H2,1-3H3,(H,29,31)/t17-/m0/s1
InChIKeyWFSGDJLIVNBCTR-KRWDZBQOSA-N
XLogP5.51
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The IUPAC name of 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one (CID 140584671) is 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one.
What is the SMILES notation for 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The canonical SMILES for 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one is Cc1nc(OCC[C@H](C)O)ccc1-c1cccc(COc2ccc(-c3cc(=O)[nH]s3)cc2)c1C.
What is the InChIKey of 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one?
The InChIKey is WFSGDJLIVNBCTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-17(30)13-14-32-27-12-11-24(19(3)28-27)23-6-4-5-21(18(23)2)16-33-22-9-7-20(8-10-22)25-15-26(31)29-34-25/h4-12,15,17,30H,13-14,16H2,1-3H3,(H,29,31)/t17-/m0/s1.
What are the key properties of 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one?
5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one has a molecular weight of 476.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[6-[(3S)-3-hydroxybutoxy]-2-methyl-3-pyridinyl]-2-methylphenyl]methoxy]phenyl]-1,2-thiazol-3-one is sourced from PubChem (CID 140584671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).