2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

C23H23NO4S2 — CID 146607240

IUPAC2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc2nc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)sc2c1
InChIInChI=1S/C23H23NO4S2/c1-13-10-15(11-14(2)20(13)28-23(3,4)22(26)27)6-9-18(25)21-24-17-8-7-16(29-5)12-19(17)30-21/h6-12H,1-5H3,(H,26,27)/b9-6+
InChIKeyBYXRPRSDIWKRSS-RMKNXTFCSA-N
MW441.57 g/mol
LogP5.77
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (PubChem CID 146607240) has the molecular formula C23H23NO4S2 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
PubChem CID146607240
Molecular FormulaC23H23NO4S2
Molecular Weight441.57 g/mol
Exact Mass441.11
IUPAC Name2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc2nc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)sc2c1
InChIInChI=1S/C23H23NO4S2/c1-13-10-15(11-14(2)20(13)28-23(3,4)22(26)27)6-9-18(25)21-24-17-8-7-16(29-5)12-19(17)30-21/h6-12H,1-5H3,(H,26,27)/b9-6+
InChIKeyBYXRPRSDIWKRSS-RMKNXTFCSA-N
XLogP5.77
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid (CID 146607240) is 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is CSc1ccc2nc(C(=O)/C=C/c3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)sc2c1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is BYXRPRSDIWKRSS-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23NO4S2/c1-13-10-15(11-14(2)20(13)28-23(3,4)22(26)27)6-9-18(25)21-24-17-8-7-16(29-5)12-19(17)30-21/h6-12H,1-5H3,(H,26,27)/b9-6+.
What are the key properties of 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 441.57 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 146607240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).