(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H19BrN4O3S — CID 18804404

IUPAC(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C27H19BrN4O3S/c1-2-35-19-11-8-17(9-12-19)24-29-27-32(30-24)26(34)23(36-27)22-20-14-18(28)10-13-21(20)31(25(22)33)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b23-22-
InChIKeyDGAYXZPVUHUDSP-FCQUAONHSA-N
MW559.45 g/mol
LogP4.44
Rot. Bonds5

About (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804404) has the molecular formula C27H19BrN4O3S and a molecular weight of 559.45 g/mol. Its IUPAC name is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804404
Molecular FormulaC27H19BrN4O3S
Molecular Weight559.45 g/mol
Exact Mass558.04
IUPAC Name(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C27H19BrN4O3S/c1-2-35-19-11-8-17(9-12-19)24-29-27-32(30-24)26(34)23(36-27)22-20-14-18(28)10-13-21(20)31(25(22)33)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b23-22-
InChIKeyDGAYXZPVUHUDSP-FCQUAONHSA-N
XLogP4.44
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-5-[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-bromophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804498
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-(4-butoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804440
5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4989586
(5Z)-5-[5-bromo-1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804572
5-(5-bromo-1-methyl-2-oxoindol-3-ylidene)-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269097
(5Z)-5-[5-bromo-1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804574
(5Z)-5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804279
5-[1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269094
(5Z)-5-[1-[(4-fluorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430930
(5Z)-5-[1-[(4-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430945
(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18804535
2-(4-butoxyphenyl)-5-(1-ethyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3427056

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804404) is (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5)c5ccc(Br)cc54)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DGAYXZPVUHUDSP-FCQUAONHSA-N. The full InChI is InChI=1S/C27H19BrN4O3S/c1-2-35-19-11-8-17(9-12-19)24-29-27-32(30-24)26(34)23(36-27)22-20-14-18(28)10-13-21(20)31(25(22)33)15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3/b23-22-.
What are the key properties of (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 559.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).