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

C24H18N2O3S — CID 58028224

IUPAC2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3oc4c(C)c(-c5nc6ccc(C)cc6s5)oc4c3C)oc2c1
InChIInChI=1S/C24H18N2O3S/c1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(28-21)14(4)22(29-19)24-26-16-8-6-12(2)10-18(16)30-24/h5-10H,1-4H3
InChIKeyBRHGEDPZISFHEX-UHFFFAOYSA-N
MW414.49 g/mol
LogP7.34
Rot. Bonds2

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

2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole (PubChem CID 58028224) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[3,6-dimethyl-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-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
PubChem CID58028224
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole
SMILESCc1ccc2nc(-c3oc4c(C)c(-c5nc6ccc(C)cc6s5)oc4c3C)oc2c1
InChIInChI=1S/C24H18N2O3S/c1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(28-21)14(4)22(29-19)24-26-16-8-6-12(2)10-18(16)30-24/h5-10H,1-4H3
InChIKeyBRHGEDPZISFHEX-UHFFFAOYSA-N
XLogP7.34
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-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-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole (CID 58028224) is 2-[3,6-dimethyl-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-dimethyl-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-dimethyl-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(-c5nc6ccc(C)cc6s5)oc4c3C)oc2c1.
What is the InChIKey of 2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
The InChIKey is BRHGEDPZISFHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(28-21)14(4)22(29-19)24-26-16-8-6-12(2)10-18(16)30-24/h5-10H,1-4H3.
What are the key properties of 2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)furo[3,2-b]furan-2-yl]-6-methyl-1,3-benzoxazole?
2-[3,6-dimethyl-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 414.49 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dimethyl-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 58028224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).