(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C28H17FN4O3S — CID 18804688

IUPAC(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1c(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)oc2ccccc12
InChIInChI=1S/C28H17FN4O3S/c1-15-18-6-3-5-9-21(18)36-23(15)25-30-28-33(31-25)27(35)24(37-28)22-19-7-2-4-8-20(19)32(26(22)34)14-16-10-12-17(29)13-11-16/h2-13H,14H2,1H3/b24-22-
InChIKeyDEYHAQUWRWUKEF-GYHWCHFESA-N
MW508.53 g/mol
LogP4.48
Rot. Bonds3

About (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804688) has the molecular formula C28H17FN4O3S and a molecular weight of 508.53 g/mol. Its IUPAC name is (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804688
Molecular FormulaC28H17FN4O3S
Molecular Weight508.53 g/mol
Exact Mass508.10
IUPAC Name(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCc1c(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)oc2ccccc12
InChIInChI=1S/C28H17FN4O3S/c1-15-18-6-3-5-9-21(18)36-23(15)25-30-28-33(31-25)27(35)24(37-28)22-19-7-2-4-8-20(19)32(26(22)34)14-16-10-12-17(29)13-11-16/h2-13H,14H2,1H3/b24-22-
InChIKeyDEYHAQUWRWUKEF-GYHWCHFESA-N
XLogP4.48
TPSA80.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804688) is (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is Cc1c(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(F)cc5)c5ccccc54)c(=O)n3n2)oc2ccccc12.
What is the InChIKey of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DEYHAQUWRWUKEF-GYHWCHFESA-N. The full InChI is InChI=1S/C28H17FN4O3S/c1-15-18-6-3-5-9-21(18)36-23(15)25-30-28-33(31-25)27(35)24(37-28)22-19-7-2-4-8-20(19)32(26(22)34)14-16-10-12-17(29)13-11-16/h2-13H,14H2,1H3/b24-22-.
What are the key properties of (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 508.53 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).