(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid

C19H12O2S — CID 10804460

IUPAC(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C19H12O2S/c20-18(21)10-9-12-11-17-19(14-6-2-1-5-13(12)14)15-7-3-4-8-16(15)22-17/h1-11H,(H,20,21)/b10-9+
InChIKeyBEKANGDMORWHGN-MDZDMXLPSA-N
MW304.37 g/mol
LogP5.31
Rot. Bonds2

About (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid

(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid (PubChem CID 10804460) has the molecular formula C19H12O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid
PubChem CID10804460
Molecular FormulaC19H12O2S
Molecular Weight304.37 g/mol
Exact Mass304.06
IUPAC Name(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid
SMILESO=C(O)/C=C/c1cc2sc3ccccc3c2c2ccccc12
InChIInChI=1S/C19H12O2S/c20-18(21)10-9-12-11-17-19(14-6-2-1-5-13(12)14)15-7-3-4-8-16(15)22-17/h1-11H,(H,20,21)/b10-9+
InChIKeyBEKANGDMORWHGN-MDZDMXLPSA-N
XLogP5.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(2-bromothiophen-3-yl)ethenyl]naphtho[2,1-b][1]benzothiole
CID 10550099
(E)-3-(4-formylnaphthalen-1-yl)prop-2-enoic acid
CID 59092286
4-[(E)-2-carboxyethenyl]naphthalene-2-carboxylic acid
CID 6447549
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(1-aminoisoquinolin-4-yl)prop-2-enoic acid
CID 169460902
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
5-[10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzothiole
CID 122426465
(E)-3-[1-[(E)-2-carboxyethenyl]naphthalen-2-yl]prop-2-enoic acid
CID 67681158
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid (CID 10804460) is (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid.
What is the SMILES notation for (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid is O=C(O)/C=C/c1cc2sc3ccccc3c2c2ccccc12.
What is the InChIKey of (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid?
The InChIKey is BEKANGDMORWHGN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H12O2S/c20-18(21)10-9-12-11-17-19(14-6-2-1-5-13(12)14)15-7-3-4-8-16(15)22-17/h1-11H,(H,20,21)/b10-9+.
What are the key properties of (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid?
(E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid has a molecular weight of 304.37 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphtho[2,1-b][1]benzothiol-5-ylprop-2-enoic acid is sourced from PubChem (CID 10804460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).