2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

C28H6F8N6S4 — CID 169314011

IUPAC2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1nc(F)c(F)c(-c2cnc(-c3nc4cc5cc6sc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4s3)s2)c1F
InChIInChI=1S/C28H6F8N6S4/c29-17-15(18(30)22(34)41-21(17)33)13-5-37-25(45-13)27-39-9-1-7-3-12-10(2-8(7)4-11(9)43-27)40-28(44-12)26-38-6-14(46-26)16-19(31)23(35)42-24(36)20(16)32/h1-6H
InChIKeyGYXRKHONNKGWRW-UHFFFAOYSA-N
MW706.65 g/mol
LogP9.54
Rot. Bonds4

About 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole

2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (PubChem CID 169314011) has the molecular formula C28H6F8N6S4 and a molecular weight of 706.65 g/mol. Its IUPAC name is 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.

Molecular Properties

Compound Name2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
PubChem CID169314011
Molecular FormulaC28H6F8N6S4
Molecular Weight706.65 g/mol
Exact Mass705.94
IUPAC Name2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
SMILESFc1nc(F)c(F)c(-c2cnc(-c3nc4cc5cc6sc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4s3)s2)c1F
InChIInChI=1S/C28H6F8N6S4/c29-17-15(18(30)22(34)41-21(17)33)13-5-37-25(45-13)27-39-9-1-7-3-12-10(2-8(7)4-11(9)43-27)40-28(44-12)26-38-6-14(46-26)16-19(31)23(35)42-24(36)20(16)32/h1-6H
InChIKeyGYXRKHONNKGWRW-UHFFFAOYSA-N
XLogP9.54
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.65
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The IUPAC name of 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole (CID 169314011) is 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole.
What is the SMILES notation for 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The canonical SMILES for 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is Fc1nc(F)c(F)c(-c2cnc(-c3nc4cc5cc6sc(-c7ncc(-c8c(F)c(F)nc(F)c8F)s7)nc6cc5cc4s3)s2)c1F.
What is the InChIKey of 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
The InChIKey is GYXRKHONNKGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F8N6S4/c29-17-15(18(30)22(34)41-21(17)33)13-5-37-25(45-13)27-39-9-1-7-3-12-10(2-8(7)4-11(9)43-27)40-28(44-12)26-38-6-14(46-26)16-19(31)23(35)42-24(36)20(16)32/h1-6H.
What are the key properties of 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole?
2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole has a molecular weight of 706.65 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[5-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,3-thiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole is sourced from PubChem (CID 169314011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).