(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

C19H12BrN3O3S — CID 146190187

IUPAC(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)c(Br)s1
InChIInChI=1S/C19H12BrN3O3S/c20-17-16(12-4-2-1-3-5-12)22-19(27-17)23-18(26)13(10-21)8-11-6-7-14(24)15(25)9-11/h1-9,24-25H,(H,22,23,26)/b13-8+
InChIKeyKAAAOKDHKRYEJS-MDWZMJQESA-N
MW442.29 g/mol
LogP4.53
Rot. Bonds4

About (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 146190187) has the molecular formula C19H12BrN3O3S and a molecular weight of 442.29 g/mol. Its IUPAC name is (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID146190187
Molecular FormulaC19H12BrN3O3S
Molecular Weight442.29 g/mol
Exact Mass440.98
IUPAC Name(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)c(Br)s1
InChIInChI=1S/C19H12BrN3O3S/c20-17-16(12-4-2-1-3-5-12)22-19(27-17)23-18(26)13(10-21)8-11-6-7-14(24)15(25)9-11/h1-9,24-25H,(H,22,23,26)/b13-8+
InChIKeyKAAAOKDHKRYEJS-MDWZMJQESA-N
XLogP4.53
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 54.53
H-Bond Donors ≤ 53
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 146190187) is (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)c(Br)s1.
What is the InChIKey of (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is KAAAOKDHKRYEJS-MDWZMJQESA-N. The full InChI is InChI=1S/C19H12BrN3O3S/c20-17-16(12-4-2-1-3-5-12)22-19(27-17)23-18(26)13(10-21)8-11-6-7-14(24)15(25)9-11/h1-9,24-25H,(H,22,23,26)/b13-8+.
What are the key properties of (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 442.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-bromo-4-phenyl-1,3-thiazol-2-yl)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 146190187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).