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'}

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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).