(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

C24H21BrN4O3S — CID 18804440

IUPAC(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
SMILESCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C24H21BrN4O3S/c1-3-5-12-32-16-9-6-14(7-10-16)21-26-24-29(27-21)23(31)20(33-24)19-17-13-15(25)8-11-18(17)28(4-2)22(19)30/h6-11,13H,3-5,12H2,1-2H3/b20-19-
InChIKeyVYUWAFSUYCNEDE-VXPUYCOJSA-N
MW525.43 g/mol
LogP4.04
Rot. Bonds6

About (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

(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 (PubChem CID 18804440) has the molecular formula C24H21BrN4O3S and a molecular weight of 525.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18804440
Molecular FormulaC24H21BrN4O3S
Molecular Weight525.43 g/mol
Exact Mass524.05
IUPAC Name(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
SMILESCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1
InChIInChI=1S/C24H21BrN4O3S/c1-3-5-12-32-16-9-6-14(7-10-16)21-26-24-29(27-21)23(31)20(33-24)19-17-13-15(25)8-11-18(17)28(4-2)22(19)30/h6-11,13H,3-5,12H2,1-2H3/b20-19-
InChIKeyVYUWAFSUYCNEDE-VXPUYCOJSA-N
XLogP4.04
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1.
What is the InChIKey of (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?
The InChIKey is VYUWAFSUYCNEDE-VXPUYCOJSA-N. The full InChI is InChI=1S/C24H21BrN4O3S/c1-3-5-12-32-16-9-6-14(7-10-16)21-26-24-29(27-21)23(31)20(33-24)19-17-13-15(25)8-11-18(17)28(4-2)22(19)30/h6-11,13H,3-5,12H2,1-2H3/b20-19-.
What are the key properties of (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?
(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 has a molecular weight of 525.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).