2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

C24H21ClN2O5S — CID 72948150

IUPAC2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCc3ncsc3C2c2cc(Cl)ccc2OCC(=O)O)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-31-17-6-2-15(3-7-17)4-9-21(28)27-11-10-19-24(33-14-26-19)23(27)18-12-16(25)5-8-20(18)32-13-22(29)30/h2-9,12,14,23H,10-11,13H2,1H3,(H,29,30)/b9-4+
InChIKeyJBYVHBQFUAHEIE-RUDMXATFSA-N
MW484.96 g/mol
LogP4.46
Rot. Bonds7

About 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid

2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (PubChem CID 72948150) has the molecular formula C24H21ClN2O5S and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
PubChem CID72948150
Molecular FormulaC24H21ClN2O5S
Molecular Weight484.96 g/mol
Exact Mass484.09
IUPAC Name2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid
SMILESCOc1ccc(/C=C/C(=O)N2CCc3ncsc3C2c2cc(Cl)ccc2OCC(=O)O)cc1
InChIInChI=1S/C24H21ClN2O5S/c1-31-17-6-2-15(3-7-17)4-9-21(28)27-11-10-19-24(33-14-26-19)23(27)18-12-16(25)5-8-20(18)32-13-22(29)30/h2-9,12,14,23H,10-11,13H2,1H3,(H,29,30)/b9-4+
InChIKeyJBYVHBQFUAHEIE-RUDMXATFSA-N
XLogP4.46
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid (CID 72948150) is 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is COc1ccc(/C=C/C(=O)N2CCc3ncsc3C2c2cc(Cl)ccc2OCC(=O)O)cc1.
What is the InChIKey of 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
The InChIKey is JBYVHBQFUAHEIE-RUDMXATFSA-N. The full InChI is InChI=1S/C24H21ClN2O5S/c1-31-17-6-2-15(3-7-17)4-9-21(28)27-11-10-19-24(33-14-26-19)23(27)18-12-16(25)5-8-20(18)32-13-22(29)30/h2-9,12,14,23H,10-11,13H2,1H3,(H,29,30)/b9-4+.
What are the key properties of 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid?
2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid has a molecular weight of 484.96 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 72948150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).