3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one

C22H14BrClN2O2S — CID 3064512

IUPAC3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one
SMILESCc1cc2oc(C)c(-c3csc4nc(-c5ccc(Br)cc5)cn34)c(=O)c2cc1Cl
InChIInChI=1S/C22H14BrClN2O2S/c1-11-7-19-15(8-16(11)24)21(27)20(12(2)28-19)18-10-29-22-25-17(9-26(18)22)13-3-5-14(23)6-4-13/h3-10H,1-2H3
InChIKeyKQGHCUAFIWHZBC-UHFFFAOYSA-N
MW485.79 g/mol
LogP6.87
Rot. Bonds2

About 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one

3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one (PubChem CID 3064512) has the molecular formula C22H14BrClN2O2S and a molecular weight of 485.79 g/mol. Its IUPAC name is 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one.

Molecular Properties

Compound Name3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one
PubChem CID3064512
Molecular FormulaC22H14BrClN2O2S
Molecular Weight485.79 g/mol
Exact Mass483.96
IUPAC Name3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one
SMILESCc1cc2oc(C)c(-c3csc4nc(-c5ccc(Br)cc5)cn34)c(=O)c2cc1Cl
InChIInChI=1S/C22H14BrClN2O2S/c1-11-7-19-15(8-16(11)24)21(27)20(12(2)28-19)18-10-29-22-25-17(9-26(18)22)13-3-5-14(23)6-4-13/h3-10H,1-2H3
InChIKeyKQGHCUAFIWHZBC-UHFFFAOYSA-N
XLogP6.87
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.79
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one?
The IUPAC name of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one (CID 3064512) is 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one.
What is the SMILES notation for 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one?
The canonical SMILES for 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one is Cc1cc2oc(C)c(-c3csc4nc(-c5ccc(Br)cc5)cn34)c(=O)c2cc1Cl.
What is the InChIKey of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one?
The InChIKey is KQGHCUAFIWHZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O2S/c1-11-7-19-15(8-16(11)24)21(27)20(12(2)28-19)18-10-29-22-25-17(9-26(18)22)13-3-5-14(23)6-4-13/h3-10H,1-2H3.
What are the key properties of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one?
3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one has a molecular weight of 485.79 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2,7-dimethylchromen-4-one is sourced from PubChem (CID 3064512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).