6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole

C31H18F6N2OS2 — CID 146335454

IUPAC6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)sc2c1
InChIInChI=1S/C31H18F6N2OS2/c1-2-3-4-16-5-9-24-26(11-16)41-29(38-24)18-6-8-20(21(32)12-18)17-7-10-25-27(13-17)42-30(39-25)31(36,37)40-19-14-22(33)28(35)23(34)15-19/h2,5-15H,1,3-4H2
InChIKeyHLNMLZDCSYRFSV-UHFFFAOYSA-N
MW612.62 g/mol
LogP10.04
Rot. Bonds8

About 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole

6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole (PubChem CID 146335454) has the molecular formula C31H18F6N2OS2 and a molecular weight of 612.62 g/mol. Its IUPAC name is 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole
PubChem CID146335454
Molecular FormulaC31H18F6N2OS2
Molecular Weight612.62 g/mol
Exact Mass612.08
IUPAC Name6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole
SMILESC=CCCc1ccc2nc(-c3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)sc2c1
InChIInChI=1S/C31H18F6N2OS2/c1-2-3-4-16-5-9-24-26(11-16)41-29(38-24)18-6-8-20(21(32)12-18)17-7-10-25-27(13-17)42-30(39-25)31(36,37)40-19-14-22(33)28(35)23(34)15-19/h2,5-15H,1,3-4H2
InChIKeyHLNMLZDCSYRFSV-UHFFFAOYSA-N
XLogP10.04
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole?
The IUPAC name of 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole (CID 146335454) is 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole?
The canonical SMILES for 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole is C=CCCc1ccc2nc(-c3ccc(-c4ccc5nc(C(F)(F)Oc6cc(F)c(F)c(F)c6)sc5c4)c(F)c3)sc2c1.
What is the InChIKey of 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole?
The InChIKey is HLNMLZDCSYRFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F6N2OS2/c1-2-3-4-16-5-9-24-26(11-16)41-29(38-24)18-6-8-20(21(32)12-18)17-7-10-25-27(13-17)42-30(39-25)31(36,37)40-19-14-22(33)28(35)23(34)15-19/h2,5-15H,1,3-4H2.
What are the key properties of 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole?
6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole has a molecular weight of 612.62 g/mol, XLogP of 10.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-2-[4-[2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-benzothiazol-6-yl]-3-fluorophenyl]-1,3-benzothiazole is sourced from PubChem (CID 146335454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).