(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid

C25H25NO4S — CID 174435889

IUPAC(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid
SMILESCCO/C(=C/c1cccc2cc(OC(C)N3CCSc4ccccc43)ccc12)C(=O)O
InChIInChI=1S/C25H25NO4S/c1-3-29-23(25(27)28)16-19-8-6-7-18-15-20(11-12-21(18)19)30-17(2)26-13-14-31-24-10-5-4-9-22(24)26/h4-12,15-17H,3,13-14H2,1-2H3,(H,27,28)/b23-16+
InChIKeySNKPTTBWDRMQQU-XQNSMLJCSA-N
MW435.55 g/mol
LogP5.64
Rot. Bonds7

About (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid

(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid (PubChem CID 174435889) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid
PubChem CID174435889
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid
SMILESCCO/C(=C/c1cccc2cc(OC(C)N3CCSc4ccccc43)ccc12)C(=O)O
InChIInChI=1S/C25H25NO4S/c1-3-29-23(25(27)28)16-19-8-6-7-18-15-20(11-12-21(18)19)30-17(2)26-13-14-31-24-10-5-4-9-22(24)26/h4-12,15-17H,3,13-14H2,1-2H3,(H,27,28)/b23-16+
InChIKeySNKPTTBWDRMQQU-XQNSMLJCSA-N
XLogP5.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.64
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'}

Analyze (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid?
The IUPAC name of (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid (CID 174435889) is (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid is CCO/C(=C/c1cccc2cc(OC(C)N3CCSc4ccccc43)ccc12)C(=O)O.
What is the InChIKey of (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid?
The InChIKey is SNKPTTBWDRMQQU-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-29-23(25(27)28)16-19-8-6-7-18-15-20(11-12-21(18)19)30-17(2)26-13-14-31-24-10-5-4-9-22(24)26/h4-12,15-17H,3,13-14H2,1-2H3,(H,27,28)/b23-16+.
What are the key properties of (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid?
(E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid has a molecular weight of 435.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]naphthalen-1-yl]-2-ethoxyprop-2-enoic acid is sourced from PubChem (CID 174435889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).