2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole

C30H30N2O3S — CID 58028246

IUPAC2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3oc4c(C(C)(C)C)c(-c5nc6ccc(C)cc6s5)oc4c3C(C)(C)C)oc2c1
InChIInChI=1S/C30H30N2O3S/c1-15-9-11-17-19(13-15)33-27(31-17)25-21(29(3,4)5)23-24(34-25)22(30(6,7)8)26(35-23)28-32-18-12-10-16(2)14-20(18)36-28/h9-14H,1-8H3
InChIKeyWPXQPOVJANZOSK-UHFFFAOYSA-N
MW498.65 g/mol
LogP9.32
Rot. Bonds2

About 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole

2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole (PubChem CID 58028246) has the molecular formula C30H30N2O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
PubChem CID58028246
Molecular FormulaC30H30N2O3S
Molecular Weight498.65 g/mol
Exact Mass498.20
IUPAC Name2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3oc4c(C(C)(C)C)c(-c5nc6ccc(C)cc6s5)oc4c3C(C)(C)C)oc2c1
InChIInChI=1S/C30H30N2O3S/c1-15-9-11-17-19(13-15)33-27(31-17)25-21(29(3,4)5)23-24(34-25)22(30(6,7)8)26(35-23)28-32-18-12-10-16(2)14-20(18)36-28/h9-14H,1-8H3
InChIKeyWPXQPOVJANZOSK-UHFFFAOYSA-N
XLogP9.32
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
The IUPAC name of 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole (CID 58028246) is 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole is Cc1ccc2nc(-c3oc4c(C(C)(C)C)c(-c5nc6ccc(C)cc6s5)oc4c3C(C)(C)C)oc2c1.
What is the InChIKey of 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
The InChIKey is WPXQPOVJANZOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S/c1-15-9-11-17-19(13-15)33-27(31-17)25-21(29(3,4)5)23-24(34-25)22(30(6,7)8)26(35-23)28-32-18-12-10-16(2)14-20(18)36-28/h9-14H,1-8H3.
What are the key properties of 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole has a molecular weight of 498.65 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-ditert-butyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 58028246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).