6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide

C18H15BrN2O3S — CID 135770630

IUPAC6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide
SMILESBr.O=C1CCc2cc(-c3csc(-c4ccc(O)c(O)c4)n3)ccc2N1
InChIInChI=1S/C18H14N2O3S.BrH/c21-15-5-2-12(8-16(15)22)18-20-14(9-24-18)11-1-4-13-10(7-11)3-6-17(23)19-13;/h1-2,4-5,7-9,21-22H,3,6H2,(H,19,23);1H
InChIKeyGYHTUZFYNSAULO-UHFFFAOYSA-N
MW419.30 g/mol
LogP4.35
Rot. Bonds2

About 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide

6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide (PubChem CID 135770630) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide.

Molecular Properties

Compound Name6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide
PubChem CID135770630
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide
SMILESBr.O=C1CCc2cc(-c3csc(-c4ccc(O)c(O)c4)n3)ccc2N1
InChIInChI=1S/C18H14N2O3S.BrH/c21-15-5-2-12(8-16(15)22)18-20-14(9-24-18)11-1-4-13-10(7-11)3-6-17(23)19-13;/h1-2,4-5,7-9,21-22H,3,6H2,(H,19,23);1H
InChIKeyGYHTUZFYNSAULO-UHFFFAOYSA-N
XLogP4.35
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide?
The IUPAC name of 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide (CID 135770630) is 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide.
What is the SMILES notation for 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide?
The canonical SMILES for 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide is Br.O=C1CCc2cc(-c3csc(-c4ccc(O)c(O)c4)n3)ccc2N1.
What is the InChIKey of 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide?
The InChIKey is GYHTUZFYNSAULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S.BrH/c21-15-5-2-12(8-16(15)22)18-20-14(9-24-18)11-1-4-13-10(7-11)3-6-17(23)19-13;/h1-2,4-5,7-9,21-22H,3,6H2,(H,19,23);1H.
What are the key properties of 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide?
6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide has a molecular weight of 419.30 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dihydroxyphenyl)-1,3-thiazol-4-yl]-3,4-dihydro-1H-quinolin-2-one;hydrobromide is sourced from PubChem (CID 135770630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).