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

C24H18N2OS3 — CID 58028282

IUPAC2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3sc4c(C)c(-c5nc6cc(C)ccc6s5)sc4c3C)nc2c1
InChIInChI=1S/C24H18N2OS3/c1-11-5-7-17-15(9-11)25-23(27-17)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-10-12(2)6-8-18(16)28-24/h5-10H,1-4H3
InChIKeyUSTLKIJJRXPEGN-UHFFFAOYSA-N
MW446.62 g/mol
LogP8.28
Rot. Bonds2

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

2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole (PubChem CID 58028282) has the molecular formula C24H18N2OS3 and a molecular weight of 446.62 g/mol. Its IUPAC name is 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole
PubChem CID58028282
Molecular FormulaC24H18N2OS3
Molecular Weight446.62 g/mol
Exact Mass446.06
IUPAC Name2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3sc4c(C)c(-c5nc6cc(C)ccc6s5)sc4c3C)nc2c1
InChIInChI=1S/C24H18N2OS3/c1-11-5-7-17-15(9-11)25-23(27-17)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-10-12(2)6-8-18(16)28-24/h5-10H,1-4H3
InChIKeyUSTLKIJJRXPEGN-UHFFFAOYSA-N
XLogP8.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(5-methyl-1,3-benzoxazol-2-yl)thiophen-3-amine
CID 60919181
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-methyl-2-pyridin-2-yl-1,3-benzoxazole
CID 12031006
4-methyl-5-(5-methyl-1,3-benzothiazol-2-yl)thiophen-2-amine
CID 43305023
2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
CID 129038043
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177
2-(2,3-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089234
(5-methyl-1,3-benzothiazol-2-yl)sulfanium
CID 23515219
2-(1,3-benzothiazol-2-yl)-5-methylphenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)-5-methylphenol;3-(1,3-benzoxazol-2-yl)naphthalen-2-ol;2-(5-methyl-1,3-benzothiazol-2-yl)phenol;zinc
CID 157303406

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole (CID 58028282) is 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3sc4c(C)c(-c5nc6cc(C)ccc6s5)sc4c3C)nc2c1.
What is the InChIKey of 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is USTLKIJJRXPEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2OS3/c1-11-5-7-17-15(9-11)25-23(27-17)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-10-12(2)6-8-18(16)28-24/h5-10H,1-4H3.
What are the key properties of 2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole?
2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 446.62 g/mol, XLogP of 8.28, 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-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 58028282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).