2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

C21H20ClNO3S — CID 110311524

IUPAC2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CCCCOc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H20ClNO3S/c22-16-9-11-17(12-10-16)26-13-5-4-8-19-23-21(15-6-2-1-3-7-15)18(27-19)14-20(24)25/h1-3,6-7,9-12H,4-5,8,13-14H2,(H,24,25)
InChIKeyIWINEYYWWMNLQW-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.49
Rot. Bonds9

About 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 110311524) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID110311524
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(CCCCOc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C21H20ClNO3S/c22-16-9-11-17(12-10-16)26-13-5-4-8-19-23-21(15-6-2-1-3-7-15)18(27-19)14-20(24)25/h1-3,6-7,9-12H,4-5,8,13-14H2,(H,24,25)
InChIKeyIWINEYYWWMNLQW-UHFFFAOYSA-N
XLogP5.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
CID 82070583
2-[2-(4-chlorophenyl)-4-(4-phenylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 35211552
2-[2-(2,4-dichlorophenyl)-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 159765786
2-[4-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazol-5-yl]acetic acid
CID 46230041
2-[4-(4-chlorophenyl)-2-[(4-methoxyphenyl)-phenylmethyl]-1,3-thiazol-5-yl]acetic acid
CID 11561470
2-[2-(2-methoxyethyl)-4-pyridin-4-yl-1,3-thiazol-5-yl]acetic acid
CID 82069351
2-[2-(4-butoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 20993428
2-[4-(4-chlorophenyl)-2-[(E)-2-(2-fluorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
CID 6450642
2-[2-benzamido-4-(4-chlorophenyl)-1,3-thiazol-5-yl]acetic acid
CID 39200227
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
6-[4-(4-chlorophenyl)-5-phenyl-1,3-thiazol-2-yl]-N-hydroxyhexanamide
CID 11553120
2-[2-[3-(3,4-dimethylphenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 94760737

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 110311524) is 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(CCCCOc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IWINEYYWWMNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c22-16-9-11-17(12-10-16)26-13-5-4-8-19-23-21(15-6-2-1-3-7-15)18(27-19)14-20(24)25/h1-3,6-7,9-12H,4-5,8,13-14H2,(H,24,25).
What are the key properties of 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 401.92 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 110311524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).