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

C15H16ClNO3S — CID 82070583

IUPAC2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CCCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClNO3S/c16-11-4-6-13(7-5-11)20-8-2-1-3-14-17-12(10-21-14)9-15(18)19/h4-7,10H,1-3,8-9H2,(H,18,19)
InChIKeyDNHKALRBTCZDTG-UHFFFAOYSA-N
MW325.82 g/mol
LogP3.83
Rot. Bonds8

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

2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 82070583) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID82070583
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CCCCOc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H16ClNO3S/c16-11-4-6-13(7-5-11)20-8-2-1-3-14-17-12(10-21-14)9-15(18)19/h4-7,10H,1-3,8-9H2,(H,18,19)
InChIKeyDNHKALRBTCZDTG-UHFFFAOYSA-N
XLogP3.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 53.83
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-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745518
2-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20988616
2-[2-[2-(4-phenylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 4980882
2-[2-[4-(4-chlorophenoxy)butyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 110311524
2-[2-[2-(3-fluorophenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 82154388
2-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
CID 4980659
(E)-3-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]prop-2-enoic acid
CID 82516273
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
(3S)-1-[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119174265
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348
2-[2-(naphthalen-2-yloxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 46741059

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid (CID 82070583) is 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CCCCOc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DNHKALRBTCZDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-11-4-6-13(7-5-11)20-8-2-1-3-14-17-12(10-21-14)9-15(18)19/h4-7,10H,1-3,8-9H2,(H,18,19).
What are the key properties of 2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-(4-chlorophenoxy)butyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 325.82 g/mol, XLogP of 3.83, 8 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]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 82070583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).