3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

C22H22ClNO5S — CID 86281811

IUPAC3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC
InChIInChI=1S/C22H22ClNO5S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4/h5-9,11,16H,10H2,1-4H3,(H,25,26)
InChIKeySLGBTNGCRVLNOZ-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.40
Rot. Bonds8

About 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid

3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (PubChem CID 86281811) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
PubChem CID86281811
Molecular FormulaC22H22ClNO5S
Molecular Weight447.94 g/mol
Exact Mass447.09
IUPAC Name3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
SMILESCOc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC
InChIInChI=1S/C22H22ClNO5S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4/h5-9,11,16H,10H2,1-4H3,(H,25,26)
InChIKeySLGBTNGCRVLNOZ-UHFFFAOYSA-N
XLogP5.40
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid (CID 86281811) is 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is COc1ccc(OC)c(-c2cc(Cl)cc(C(CC(=O)O)c3ncc(C)s3)c2)c1OC.
What is the InChIKey of 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
The InChIKey is SLGBTNGCRVLNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-12-11-24-22(30-12)16(10-19(25)26)13-7-14(9-15(23)8-13)20-17(27-2)5-6-18(28-3)21(20)29-4/h5-9,11,16H,10H2,1-4H3,(H,25,26).
What are the key properties of 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid?
3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid has a molecular weight of 447.94 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(2,3,6-trimethoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86281811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).