[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone

C34H8F6N6O4S4 — CID 169313996

IUPAC[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1nc2sc(-c3nc4cc5cc6oc(-c7nc8sc(C(=O)c9ccc(F)c(F)c9F)nc8s7)nc6cc5cc4o3)nc2s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C34H8F6N6O4S4/c35-13-3-1-11(19(37)21(13)39)23(47)27-43-31-33(51-27)45-29(53-31)25-41-15-5-9-8-18-16(6-10(9)7-17(15)49-25)42-26(50-18)30-46-34-32(54-30)44-28(52-34)24(48)12-2-4-14(36)22(40)20(12)38/h1-8H
InChIKeyWXFQOLZKVMWJBM-UHFFFAOYSA-N
MW806.73 g/mol
LogP9.89
Rot. Bonds6

About [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone

[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 169313996) has the molecular formula C34H8F6N6O4S4 and a molecular weight of 806.73 g/mol. Its IUPAC name is [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID169313996
Molecular FormulaC34H8F6N6O4S4
Molecular Weight806.73 g/mol
Exact Mass805.94
IUPAC Name[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1nc2sc(-c3nc4cc5cc6oc(-c7nc8sc(C(=O)c9ccc(F)c(F)c9F)nc8s7)nc6cc5cc4o3)nc2s1)c1ccc(F)c(F)c1F
InChIInChI=1S/C34H8F6N6O4S4/c35-13-3-1-11(19(37)21(13)39)23(47)27-43-31-33(51-27)45-29(53-31)25-41-15-5-9-8-18-16(6-10(9)7-17(15)49-25)42-26(50-18)30-46-34-32(54-30)44-28(52-34)24(48)12-2-4-14(36)22(40)20(12)38/h1-8H
InChIKeyWXFQOLZKVMWJBM-UHFFFAOYSA-N
XLogP9.89
TPSA137.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.73
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone (CID 169313996) is [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1nc2sc(-c3nc4cc5cc6oc(-c7nc8sc(C(=O)c9ccc(F)c(F)c9F)nc8s7)nc6cc5cc4o3)nc2s1)c1ccc(F)c(F)c1F.
What is the InChIKey of [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is WXFQOLZKVMWJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H8F6N6O4S4/c35-13-3-1-11(19(37)21(13)39)23(47)27-43-31-33(51-27)45-29(53-31)25-41-15-5-9-8-18-16(6-10(9)7-17(15)49-25)42-26(50-18)30-46-34-32(54-30)44-28(52-34)24(48)12-2-4-14(36)22(40)20(12)38/h1-8H.
What are the key properties of [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone?
[2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 806.73 g/mol, XLogP of 9.89, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[5-(2,3,4-trifluorobenzoyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 169313996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).