6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

C24H13Br2NO3S — CID 3123891

IUPAC6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C24H13Br2NO3S/c25-16-10-15-11-19(24(28)30-22(15)20(26)12-16)23-27-21(13-31-23)14-6-8-18(9-7-14)29-17-4-2-1-3-5-17/h1-13H
InChIKeyUWEHWPDCQOASPT-UHFFFAOYSA-N
MW555.25 g/mol
LogP7.90
Rot. Bonds4

About 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one

6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (PubChem CID 3123891) has the molecular formula C24H13Br2NO3S and a molecular weight of 555.25 g/mol. Its IUPAC name is 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
PubChem CID3123891
Molecular FormulaC24H13Br2NO3S
Molecular Weight555.25 g/mol
Exact Mass552.90
IUPAC Name6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C24H13Br2NO3S/c25-16-10-15-11-19(24(28)30-22(15)20(26)12-16)23-27-21(13-31-23)14-6-8-18(9-7-14)29-17-4-2-1-3-5-17/h1-13H
InChIKeyUWEHWPDCQOASPT-UHFFFAOYSA-N
XLogP7.90
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.25
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one
CID 86702313
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one
CID 155814358
6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
CID 1111914
6,8-dibromo-3-[2-[2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 4120818
6,8-dibromo-3-[2-[(2Z)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 6014883
4-bromo-2-(4-phenoxyphenyl)-1,3-thiazole
CID 116892186
3-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-8-methoxychromen-2-one
CID 3430818
[3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-oxochromen-7-yl] benzoate
CID 23761668
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
6,8-dibromo-3-[3-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]-2-phenylimino-1,3-thiazol-4-yl]chromen-2-one
CID 11227776
3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one
CID 6076733

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The IUPAC name of 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one (CID 3123891) is 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is O=c1oc2c(Br)cc(Br)cc2cc1-c1nc(-c2ccc(Oc3ccccc3)cc2)cs1.
What is the InChIKey of 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
The InChIKey is UWEHWPDCQOASPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Br2NO3S/c25-16-10-15-11-19(24(28)30-22(15)20(26)12-16)23-27-21(13-31-23)14-6-8-18(9-7-14)29-17-4-2-1-3-5-17/h1-13H.
What are the key properties of 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one?
6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one has a molecular weight of 555.25 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]chromen-2-one is sourced from PubChem (CID 3123891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).