2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole

C29H16F6N2S4 — CID 20778256

IUPAC2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole
SMILESCc1sc(-c2nc3ccccc3s2)cc1C1=C(c2cc(-c3nc4ccccc4s3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H16F6N2S4/c1-13-15(11-21(38-13)25-36-17-7-3-5-9-19(17)40-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(39-14(16)2)26-37-18-8-4-6-10-20(18)41-26/h3-12H,1-2H3
InChIKeyXZNHLICPFSFNFG-UHFFFAOYSA-N
MW634.72 g/mol
LogP10.81
Rot. Bonds4

About 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole

2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole (PubChem CID 20778256) has the molecular formula C29H16F6N2S4 and a molecular weight of 634.72 g/mol. Its IUPAC name is 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole
PubChem CID20778256
Molecular FormulaC29H16F6N2S4
Molecular Weight634.72 g/mol
Exact Mass634.01
IUPAC Name2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole
SMILESCc1sc(-c2nc3ccccc3s2)cc1C1=C(c2cc(-c3nc4ccccc4s3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C29H16F6N2S4/c1-13-15(11-21(38-13)25-36-17-7-3-5-9-19(17)40-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(39-14(16)2)26-37-18-8-4-6-10-20(18)41-26/h3-12H,1-2H3
InChIKeyXZNHLICPFSFNFG-UHFFFAOYSA-N
XLogP10.81
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole (CID 20778256) is 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole is Cc1sc(-c2nc3ccccc3s2)cc1C1=C(c2cc(-c3nc4ccccc4s3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole?
The InChIKey is XZNHLICPFSFNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F6N2S4/c1-13-15(11-21(38-13)25-36-17-7-3-5-9-19(17)40-25)23-24(28(32,33)29(34,35)27(23,30)31)16-12-22(39-14(16)2)26-37-18-8-4-6-10-20(18)41-26/h3-12H,1-2H3.
What are the key properties of 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole?
2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole has a molecular weight of 634.72 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(1,3-benzothiazol-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 20778256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).