3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one

C33H20BrN3O3S — CID 175679421

IUPAC3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(-n2c(-c3cc(Br)ccc3O)nc(-c3ccccc3)c2-c2ccccc2)n1
InChIInChI=1S/C33H20BrN3O3S/c34-23-15-16-27(38)25(18-23)31-36-29(20-9-3-1-4-10-20)30(21-11-5-2-6-12-21)37(31)33-35-26(19-41-33)24-17-22-13-7-8-14-28(22)40-32(24)39/h1-19,38H
InChIKeyVFNLUMLRFCWTHW-UHFFFAOYSA-N
MW618.51 g/mol
LogP8.57
Rot. Bonds5

About 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 175679421) has the molecular formula C33H20BrN3O3S and a molecular weight of 618.51 g/mol. Its IUPAC name is 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID175679421
Molecular FormulaC33H20BrN3O3S
Molecular Weight618.51 g/mol
Exact Mass617.04
IUPAC Name3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(-n2c(-c3cc(Br)ccc3O)nc(-c3ccccc3)c2-c2ccccc2)n1
InChIInChI=1S/C33H20BrN3O3S/c34-23-15-16-27(38)25(18-23)31-36-29(20-9-3-1-4-10-20)30(21-11-5-2-6-12-21)37(31)33-35-26(19-41-33)24-17-22-13-7-8-14-28(22)40-32(24)39/h1-19,38H
InChIKeyVFNLUMLRFCWTHW-UHFFFAOYSA-N
XLogP8.57
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.51
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-phenylpyrazole-4-carbaldehyde
CID 127038434
3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one
CID 6076733
6-bromo-3-[2-(2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 4694725
3-[2-(6-bromo-2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 3535291
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
CID 71419333
1-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 127038439
3-[2-(benzylamino)-1,3-thiazol-4-yl]chromen-2-one
CID 3612453
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
N-[(E)-(3-bromophenyl)methylideneamino]-4-(2-oxochromen-3-yl)-1,3-thiazole-2-carboxamide
CID 119081264
3-[2-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-thiazol-4-yl]chromen-2-one
CID 135716195
3-(4,5-diphenyl-1,3-oxazol-2-yl)chromen-2-one
CID 14320030

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one (CID 175679421) is 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(-n2c(-c3cc(Br)ccc3O)nc(-c3ccccc3)c2-c2ccccc2)n1.
What is the InChIKey of 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is VFNLUMLRFCWTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN3O3S/c34-23-15-16-27(38)25(18-23)31-36-29(20-9-3-1-4-10-20)30(21-11-5-2-6-12-21)37(31)33-35-26(19-41-33)24-17-22-13-7-8-14-28(22)40-32(24)39/h1-19,38H.
What are the key properties of 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 618.51 g/mol, XLogP of 8.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(5-bromo-2-hydroxyphenyl)-4,5-diphenylimidazol-1-yl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 175679421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).