3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

C22H13BrN2O2S2 — CID 2142158

IUPAC3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C22H13BrN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2
InChIKeyUUEKSHWSDHDHAV-UHFFFAOYSA-N
MW481.40 g/mol
LogP6.39
Rot. Bonds4

About 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 2142158) has the molecular formula C22H13BrN2O2S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID2142158
Molecular FormulaC22H13BrN2O2S2
Molecular Weight481.40 g/mol
Exact Mass479.96
IUPAC Name3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1
InChIInChI=1S/C22H13BrN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2
InChIKeyUUEKSHWSDHDHAV-UHFFFAOYSA-N
XLogP6.39
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one (CID 2142158) is 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(Cc2nc(-c3ccc(Br)cc3)cs2)n1.
What is the InChIKey of 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is UUEKSHWSDHDHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN2O2S2/c23-15-7-5-13(6-8-15)17-11-28-20(24-17)10-21-25-18(12-29-21)16-9-14-3-1-2-4-19(14)27-22(16)26/h1-9,11-12H,10H2.
What are the key properties of 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 481.40 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 2142158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).