2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C32H30N2O2S4 — CID 59514681

IUPAC2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCOc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(OCCCC)cc6)s5)nc4s3)s2)cc1
InChIInChI=1S/C32H30N2O2S4/c1-3-5-19-35-23-11-7-21(8-12-23)25-15-17-27(37-25)29-33-31-32(39-29)34-30(40-31)28-18-16-26(38-28)22-9-13-24(14-10-22)36-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyICFARZBAUPSNMN-UHFFFAOYSA-N
MW602.87 g/mol
LogP10.90
Rot. Bonds12

About 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 59514681) has the molecular formula C32H30N2O2S4 and a molecular weight of 602.87 g/mol. Its IUPAC name is 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID59514681
Molecular FormulaC32H30N2O2S4
Molecular Weight602.87 g/mol
Exact Mass602.12
IUPAC Name2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCOc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(OCCCC)cc6)s5)nc4s3)s2)cc1
InChIInChI=1S/C32H30N2O2S4/c1-3-5-19-35-23-11-7-21(8-12-23)25-15-17-27(37-25)29-33-31-32(39-29)34-30(40-31)28-18-16-26(38-28)22-9-13-24(14-10-22)36-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3
InChIKeyICFARZBAUPSNMN-UHFFFAOYSA-N
XLogP10.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 59514681) is 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCOc1ccc(-c2ccc(-c3nc4sc(-c5ccc(-c6ccc(OCCCC)cc6)s5)nc4s3)s2)cc1.
What is the InChIKey of 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is ICFARZBAUPSNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O2S4/c1-3-5-19-35-23-11-7-21(8-12-23)25-15-17-27(37-25)29-33-31-32(39-29)34-30(40-31)28-18-16-26(38-28)22-9-13-24(14-10-22)36-20-6-4-2/h7-18H,3-6,19-20H2,1-2H3.
What are the key properties of 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 602.87 g/mol, XLogP of 10.90, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[5-(4-butoxyphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 59514681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).