2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid

C25H23NO4S — CID 174450029

IUPAC2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid
SMILESC=C(Oc1cccc(-c2ccc(OC(C)N3CCSc4ccccc43)cc2)c1)C(=O)O
InChIInChI=1S/C25H23NO4S/c1-17(25(27)28)29-22-7-5-6-20(16-22)19-10-12-21(13-11-19)30-18(2)26-14-15-31-24-9-4-3-8-23(24)26/h3-13,16,18H,1,14-15H2,2H3,(H,27,28)
InChIKeyCWXQEXQBBVGQII-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.67
Rot. Bonds7

About 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid

2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid (PubChem CID 174450029) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid
PubChem CID174450029
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid
SMILESC=C(Oc1cccc(-c2ccc(OC(C)N3CCSc4ccccc43)cc2)c1)C(=O)O
InChIInChI=1S/C25H23NO4S/c1-17(25(27)28)29-22-7-5-6-20(16-22)19-10-12-21(13-11-19)30-18(2)26-14-15-31-24-9-4-3-8-23(24)26/h3-13,16,18H,1,14-15H2,2H3,(H,27,28)
InChIKeyCWXQEXQBBVGQII-UHFFFAOYSA-N
XLogP5.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid?
The IUPAC name of 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid (CID 174450029) is 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid.
What is the SMILES notation for 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid?
The canonical SMILES for 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid is C=C(Oc1cccc(-c2ccc(OC(C)N3CCSc4ccccc43)cc2)c1)C(=O)O.
What is the InChIKey of 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid?
The InChIKey is CWXQEXQBBVGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-17(25(27)28)29-22-7-5-6-20(16-22)19-10-12-21(13-11-19)30-18(2)26-14-15-31-24-9-4-3-8-23(24)26/h3-13,16,18H,1,14-15H2,2H3,(H,27,28).
What are the key properties of 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid?
2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid has a molecular weight of 433.53 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]phenoxy]prop-2-enoic acid is sourced from PubChem (CID 174450029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).