2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole

C19H14BrClN2O2S2 — CID 46083340

IUPAC2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole
SMILESCOc1cc(Cc2nc(CSc3nc4cccc(Cl)c4o3)cs2)ccc1Br
InChIInChI=1S/C19H14BrClN2O2S2/c1-24-16-7-11(5-6-13(16)20)8-17-22-12(9-26-17)10-27-19-23-15-4-2-3-14(21)18(15)25-19/h2-7,9H,8,10H2,1H3
InChIKeyIWMKLAIEMAIDHN-UHFFFAOYSA-N
MW481.82 g/mol
LogP6.59
Rot. Bonds6

About 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole

2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole (PubChem CID 46083340) has the molecular formula C19H14BrClN2O2S2 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole
PubChem CID46083340
Molecular FormulaC19H14BrClN2O2S2
Molecular Weight481.82 g/mol
Exact Mass479.94
IUPAC Name2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole
SMILESCOc1cc(Cc2nc(CSc3nc4cccc(Cl)c4o3)cs2)ccc1Br
InChIInChI=1S/C19H14BrClN2O2S2/c1-24-16-7-11(5-6-13(16)20)8-17-22-12(9-26-17)10-27-19-23-15-4-2-3-14(21)18(15)25-19/h2-7,9H,8,10H2,1H3
InChIKeyIWMKLAIEMAIDHN-UHFFFAOYSA-N
XLogP6.59
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.82
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole?
The IUPAC name of 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole (CID 46083340) is 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole is COc1cc(Cc2nc(CSc3nc4cccc(Cl)c4o3)cs2)ccc1Br.
What is the InChIKey of 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole?
The InChIKey is IWMKLAIEMAIDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN2O2S2/c1-24-16-7-11(5-6-13(16)20)8-17-22-12(9-26-17)10-27-19-23-15-4-2-3-14(21)18(15)25-19/h2-7,9H,8,10H2,1H3.
What are the key properties of 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole?
2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole has a molecular weight of 481.82 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromo-3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-7-chloro-1,3-benzoxazole is sourced from PubChem (CID 46083340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).