[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone

C34H14F4N2O2S4 — CID 169314120

IUPAC[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)c1ccc(-c2nc3cc4cc5sc(-c6ccc(C(=O)c7cc(F)cc(F)c7)s6)nc5cc4cc3s2)s1
InChIInChI=1S/C34H14F4N2O2S4/c35-19-5-17(6-20(36)13-19)31(41)25-1-3-27(43-25)33-39-23-9-15-12-30-24(10-16(15)11-29(23)45-33)40-34(46-30)28-4-2-26(44-28)32(42)18-7-21(37)14-22(38)8-18/h1-14H
InChIKeyDCBYJFGPMQTHHD-UHFFFAOYSA-N
MW686.76 g/mol
LogP10.53
Rot. Bonds6

About [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone

[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone (PubChem CID 169314120) has the molecular formula C34H14F4N2O2S4 and a molecular weight of 686.76 g/mol. Its IUPAC name is [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone
PubChem CID169314120
Molecular FormulaC34H14F4N2O2S4
Molecular Weight686.76 g/mol
Exact Mass685.99
IUPAC Name[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)cc(F)c1)c1ccc(-c2nc3cc4cc5sc(-c6ccc(C(=O)c7cc(F)cc(F)c7)s6)nc5cc4cc3s2)s1
InChIInChI=1S/C34H14F4N2O2S4/c35-19-5-17(6-20(36)13-19)31(41)25-1-3-27(43-25)33-39-23-9-15-12-30-24(10-16(15)11-29(23)45-33)40-34(46-30)28-4-2-26(44-28)32(42)18-7-21(37)14-22(38)8-18/h1-14H
InChIKeyDCBYJFGPMQTHHD-UHFFFAOYSA-N
XLogP10.53
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone (CID 169314120) is [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone is O=C(c1cc(F)cc(F)c1)c1ccc(-c2nc3cc4cc5sc(-c6ccc(C(=O)c7cc(F)cc(F)c7)s6)nc5cc4cc3s2)s1.
What is the InChIKey of [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is DCBYJFGPMQTHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14F4N2O2S4/c35-19-5-17(6-20(36)13-19)31(41)25-1-3-27(43-25)33-39-23-9-15-12-30-24(10-16(15)11-29(23)45-33)40-34(46-30)28-4-2-26(44-28)32(42)18-7-21(37)14-22(38)8-18/h1-14H.
What are the key properties of [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone?
[5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 686.76 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[7-[5-(3,5-difluorobenzoyl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]thiophen-2-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 169314120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).