(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C25H23BrN4O2S — CID 18804482

IUPAC(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C25H23BrN4O2S/c1-2-3-4-5-8-15-29-19-10-7-6-9-18(19)20(23(29)31)21-24(32)30-25(33-21)27-22(28-30)16-11-13-17(26)14-12-16/h6-7,9-14H,2-5,8,15H2,1H3/b21-20-
InChIKeyIKKACLUDCUBMCM-MRCUWXFGSA-N
MW523.46 g/mol
LogP4.82
Rot. Bonds7

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

(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804482) has the molecular formula C25H23BrN4O2S and a molecular weight of 523.46 g/mol. Its IUPAC name is (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID18804482
Molecular FormulaC25H23BrN4O2S
Molecular Weight523.46 g/mol
Exact Mass522.07
IUPAC Name(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c2ccccc21
InChIInChI=1S/C25H23BrN4O2S/c1-2-3-4-5-8-15-29-19-10-7-6-9-18(19)20(23(29)31)21-24(32)30-25(33-21)27-22(28-30)16-11-13-17(26)14-12-16/h6-7,9-14H,2-5,8,15H2,1H3/b21-20-
InChIKeyIKKACLUDCUBMCM-MRCUWXFGSA-N
XLogP4.82
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804482) is (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)c2ccccc21.
What is the InChIKey of (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is IKKACLUDCUBMCM-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H23BrN4O2S/c1-2-3-4-5-8-15-29-19-10-7-6-9-18(19)20(23(29)31)21-24(32)30-25(33-21)27-22(28-30)16-11-13-17(26)14-12-16/h6-7,9-14H,2-5,8,15H2,1H3/b21-20-.
What are the key properties of (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 523.46 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromophenyl)-5-(1-heptyl-2-oxoindol-3-ylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).