(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C20H13NO4S — CID 6475994

IUPAC(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(N=C=S)cccc2c1
InChIInChI=1S/C20H13NO4S/c22-18-8-4-13(10-19(18)23)5-9-20(24)25-15-6-7-16-14(11-15)2-1-3-17(16)21-12-26/h1-11,22-23H/b9-5+
InChIKeyWDMRQBURZWKYQY-WEVVVXLNSA-N
MW363.39 g/mol
LogP4.60
Rot. Bonds4

About (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 6475994) has the molecular formula C20H13NO4S and a molecular weight of 363.39 g/mol. Its IUPAC name is (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID6475994
Molecular FormulaC20H13NO4S
Molecular Weight363.39 g/mol
Exact Mass363.06
IUPAC Name(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(N=C=S)cccc2c1
InChIInChI=1S/C20H13NO4S/c22-18-8-4-13(10-19(18)23)5-9-20(24)25-15-6-7-16-14(11-15)2-1-3-17(16)21-12-26/h1-11,22-23H/b9-5+
InChIKeyWDMRQBURZWKYQY-WEVVVXLNSA-N
XLogP4.60
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 6475994) is (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)Oc1ccc2c(N=C=S)cccc2c1.
What is the InChIKey of (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is WDMRQBURZWKYQY-WEVVVXLNSA-N. The full InChI is InChI=1S/C20H13NO4S/c22-18-8-4-13(10-19(18)23)5-9-20(24)25-15-6-7-16-14(11-15)2-1-3-17(16)21-12-26/h1-11,22-23H/b9-5+.
What are the key properties of (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 363.39 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isothiocyanatonaphthalen-2-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6475994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).