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

C21H12BrClN2O2S — CID 3064510

IUPAC3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one
SMILESCc1oc2ccc(Cl)cc2c(=O)c1-c1csc2nc(-c3ccc(Br)cc3)cn12
InChIInChI=1S/C21H12BrClN2O2S/c1-11-19(20(26)15-8-14(23)6-7-18(15)27-11)17-10-28-21-24-16(9-25(17)21)12-2-4-13(22)5-3-12/h2-10H,1H3
InChIKeySGXBXHSSTARQBB-UHFFFAOYSA-N
MW471.76 g/mol
LogP6.56
Rot. Bonds2

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

3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one (PubChem CID 3064510) has the molecular formula C21H12BrClN2O2S and a molecular weight of 471.76 g/mol. Its IUPAC name is 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one.

Molecular Properties

Compound Name3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one
PubChem CID3064510
Molecular FormulaC21H12BrClN2O2S
Molecular Weight471.76 g/mol
Exact Mass469.95
IUPAC Name3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one
SMILESCc1oc2ccc(Cl)cc2c(=O)c1-c1csc2nc(-c3ccc(Br)cc3)cn12
InChIInChI=1S/C21H12BrClN2O2S/c1-11-19(20(26)15-8-14(23)6-7-18(15)27-11)17-10-28-21-24-16(9-25(17)21)12-2-4-13(22)5-3-12/h2-10H,1H3
InChIKeySGXBXHSSTARQBB-UHFFFAOYSA-N
XLogP6.56
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.76
LogP ≤ 56.56
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-methylchromen-4-one?
The IUPAC name of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one (CID 3064510) is 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one.
What is the SMILES notation for 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one?
The canonical SMILES for 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one is Cc1oc2ccc(Cl)cc2c(=O)c1-c1csc2nc(-c3ccc(Br)cc3)cn12.
What is the InChIKey of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one?
The InChIKey is SGXBXHSSTARQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN2O2S/c1-11-19(20(26)15-8-14(23)6-7-18(15)27-11)17-10-28-21-24-16(9-25(17)21)12-2-4-13(22)5-3-12/h2-10H,1H3.
What are the key properties of 3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one?
3-[6-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-6-chloro-2-methylchromen-4-one has a molecular weight of 471.76 g/mol, XLogP of 6.56, 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-methylchromen-4-one is sourced from PubChem (CID 3064510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).