(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide

C16H14BrNO5S — CID 135926276

IUPAC(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide
SMILESOc1cc(/C=C/C(=S)NCc2ccc(O)c(O)c2O)cc(Br)c1O
InChIInChI=1S/C16H14BrNO5S/c17-10-5-8(6-12(20)15(10)22)1-4-13(24)18-7-9-2-3-11(19)16(23)14(9)21/h1-6,19-23H,7H2,(H,18,24)/b4-1+
InChIKeySIUHXQQPNZZXDC-DAFODLJHSA-N
MW412.26 g/mol
LogP3.11
Rot. Bonds4

About (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide

(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide (PubChem CID 135926276) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide
PubChem CID135926276
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Name(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide
SMILESOc1cc(/C=C/C(=S)NCc2ccc(O)c(O)c2O)cc(Br)c1O
InChIInChI=1S/C16H14BrNO5S/c17-10-5-8(6-12(20)15(10)22)1-4-13(24)18-7-9-2-3-11(19)16(23)14(9)21/h1-6,19-23H,7H2,(H,18,24)/b4-1+
InChIKeySIUHXQQPNZZXDC-DAFODLJHSA-N
XLogP3.11
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.26
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide (CID 135926276) is (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide is Oc1cc(/C=C/C(=S)NCc2ccc(O)c(O)c2O)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide?
The InChIKey is SIUHXQQPNZZXDC-DAFODLJHSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c17-10-5-8(6-12(20)15(10)22)1-4-13(24)18-7-9-2-3-11(19)16(23)14(9)21/h1-6,19-23H,7H2,(H,18,24)/b4-1+.
What are the key properties of (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide?
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide has a molecular weight of 412.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enethioamide is sourced from PubChem (CID 135926276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).