2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C32H12F2N6S6 — CID 169314004

IUPAC2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2sc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5s4)s3)nc2c1
InChIInChI=1S/C32H12F2N6S6/c33-15-1-3-21-19(9-15)39-31(41-21)29-35-11-25(45-29)27-37-17-5-13-8-24-18(6-14(13)7-23(17)43-27)38-28(44-24)26-12-36-30(46-26)32-40-20-10-16(34)2-4-22(20)42-32/h1-12H
InChIKeyUJDDLAODCATQFO-UHFFFAOYSA-N
MW710.89 g/mol
LogP11.14
Rot. Bonds4

About 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314004) has the molecular formula C32H12F2N6S6 and a molecular weight of 710.89 g/mol. Its IUPAC name is 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314004
Molecular FormulaC32H12F2N6S6
Molecular Weight710.89 g/mol
Exact Mass709.94
IUPAC Name2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1ccc2sc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5s4)s3)nc2c1
InChIInChI=1S/C32H12F2N6S6/c33-15-1-3-21-19(9-15)39-31(41-21)29-35-11-25(45-29)27-37-17-5-13-8-24-18(6-14(13)7-23(17)43-27)38-28(44-24)26-12-36-30(46-26)32-40-20-10-16(34)2-4-22(20)42-32/h1-12H
InChIKeyUJDDLAODCATQFO-UHFFFAOYSA-N
XLogP11.14
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314004) is 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1ccc2sc(-c3ncc(-c4nc5cc6cc7sc(-c8cnc(-c9nc%10cc(F)ccc%10s9)s8)nc7cc6cc5s4)s3)nc2c1.
What is the InChIKey of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is UJDDLAODCATQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F2N6S6/c33-15-1-3-21-19(9-15)39-31(41-21)29-35-11-25(45-29)27-37-17-5-13-8-24-18(6-14(13)7-23(17)43-27)38-28(44-24)26-12-36-30(46-26)32-40-20-10-16(34)2-4-22(20)42-32/h1-12H.
What are the key properties of 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 710.89 g/mol, XLogP of 11.14, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-(5-fluoro-1,3-benzothiazol-2-yl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).