3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one

C18H10BrNO3S — CID 6076733

IUPAC3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H10BrNO3S/c19-12-4-1-10(2-5-12)17-20-15(9-24-17)14-7-11-3-6-13(21)8-16(11)23-18(14)22/h1-9,21H
InChIKeyORIBHDJQYRCCLY-UHFFFAOYSA-N
MW400.25 g/mol
LogP5.05
Rot. Bonds2

About 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one

3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one (PubChem CID 6076733) has the molecular formula C18H10BrNO3S and a molecular weight of 400.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one
PubChem CID6076733
Molecular FormulaC18H10BrNO3S
Molecular Weight400.25 g/mol
Exact Mass398.96
IUPAC Name3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one
SMILESO=c1oc2cc(O)ccc2cc1-c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C18H10BrNO3S/c19-12-4-1-10(2-5-12)17-20-15(9-24-17)14-7-11-3-6-13(21)8-16(11)23-18(14)22/h1-9,21H
InChIKeyORIBHDJQYRCCLY-UHFFFAOYSA-N
XLogP5.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.25
LogP ≤ 55.05
H-Bond Donors ≤ 51
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 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one?
The IUPAC name of 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one (CID 6076733) is 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one.
What is the SMILES notation for 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one?
The canonical SMILES for 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one is O=c1oc2cc(O)ccc2cc1-c1csc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one?
The InChIKey is ORIBHDJQYRCCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrNO3S/c19-12-4-1-10(2-5-12)17-20-15(9-24-17)14-7-11-3-6-13(21)8-16(11)23-18(14)22/h1-9,21H.
What are the key properties of 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one?
3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one has a molecular weight of 400.25 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-7-hydroxychromen-2-one is sourced from PubChem (CID 6076733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).