[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate

C20H13NO3S — CID 7718933

IUPAC[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13NO3S/c22-19(12-11-14-6-5-13-23-14)24-17-9-3-1-7-15(17)20-21-16-8-2-4-10-18(16)25-20/h1-13H/b12-11+
InChIKeyUGHZMDPZSUGPIG-VAWYXSNFSA-N
MW347.40 g/mol
LogP5.18
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7718933) has the molecular formula C20H13NO3S and a molecular weight of 347.40 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7718933
Molecular FormulaC20H13NO3S
Molecular Weight347.40 g/mol
Exact Mass347.06
IUPAC Name[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccco1)Oc1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C20H13NO3S/c22-19(12-11-14-6-5-13-23-14)24-17-9-3-1-7-15(17)20-21-16-8-2-4-10-18(16)25-20/h1-13H/b12-11+
InChIKeyUGHZMDPZSUGPIG-VAWYXSNFSA-N
XLogP5.18
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

(2-formylphenyl) 3-(furan-2-yl)prop-2-enoate
CID 888865
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(furan-2-yl)prop-2-enamide
CID 876030
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
(2-propan-2-ylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 918034
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-2-fluoroacetic acid
CID 79357409
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
(2-benzylphenyl) (E)-3-(furan-2-yl)prop-2-enoate
CID 2397583
[2,5-bis(1,3-benzothiazol-2-yl)phenyl] prop-2-enoate
CID 168655174
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7718933) is [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C/c1ccco1)Oc1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is UGHZMDPZSUGPIG-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H13NO3S/c22-19(12-11-14-6-5-13-23-14)24-17-9-3-1-7-15(17)20-21-16-8-2-4-10-18(16)25-20/h1-13H/b12-11+.
What are the key properties of [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 347.40 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)phenyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7718933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).