4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid

C24H24ClNO4S2 — CID 53233909

IUPAC4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)C(C)Oc2ccc(SCc3ccc(Cl)cc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C24H24ClNO4S2/c1-15-21(4-3-5-22(27)28)32-24(26-15)23(29)16(2)30-19-10-12-20(13-11-19)31-14-17-6-8-18(25)9-7-17/h6-13,16H,3-5,14H2,1-2H3,(H,27,28)
InChIKeyUSMDDMOQZPWPBR-UHFFFAOYSA-N
MW490.05 g/mol
LogP6.45
Rot. Bonds11

About 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid

4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (PubChem CID 53233909) has the molecular formula C24H24ClNO4S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
PubChem CID53233909
Molecular FormulaC24H24ClNO4S2
Molecular Weight490.05 g/mol
Exact Mass489.08
IUPAC Name4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid
SMILESCc1nc(C(=O)C(C)Oc2ccc(SCc3ccc(Cl)cc3)cc2)sc1CCCC(=O)O
InChIInChI=1S/C24H24ClNO4S2/c1-15-21(4-3-5-22(27)28)32-24(26-15)23(29)16(2)30-19-10-12-20(13-11-19)31-14-17-6-8-18(25)9-7-17/h6-13,16H,3-5,14H2,1-2H3,(H,27,28)
InChIKeyUSMDDMOQZPWPBR-UHFFFAOYSA-N
XLogP6.45
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid (CID 53233909) is 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is Cc1nc(C(=O)C(C)Oc2ccc(SCc3ccc(Cl)cc3)cc2)sc1CCCC(=O)O.
What is the InChIKey of 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is USMDDMOQZPWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4S2/c1-15-21(4-3-5-22(27)28)32-24(26-15)23(29)16(2)30-19-10-12-20(13-11-19)31-14-17-6-8-18(25)9-7-17/h6-13,16H,3-5,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid?
4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 490.05 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[(4-chlorophenyl)methylsulfanyl]phenoxy]propanoyl]-4-methyl-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 53233909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).